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Summary Geometry Related PDB entries

42U

Summary

Name:	4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(piperazin-1-yl)ethyl]-2-(trifluoromethyl)aniline
Synonyms:	CBR-9393
Formula:	C22 H23 F4 N5
Formal charge:	0
Formula weight:	433.445 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(piperazin-1-yl)ethyl]-2-(trifluoromethyl)aniline
OpenEye OEToolkits	1.9.2	4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(2-piperazin-1-ylethyl)-2-(trifluoromethyl)aniline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c4c(NCCN1CCNCC1)ccc(c3cnnc3c2ccc(F)cc2)c4
InChI	InChI	1.03	InChI=1S/C22H23F4N5/c23-17-4-1-15(2-5-17)21-18(14-29-30-21)16-3-6-20(19(13-16)22(24,25)26)28-9-12-31-10-7-27-8-11-31/h1-6,13-14,27-28H,7-12H2,(H,29,30)
InChIKey	InChI	1.03	OXSJLZKYOPQBJE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)c2n[nH]cc2c3ccc(NCCN4CCNCC4)c(c3)C(F)(F)F
SMILES	CACTVS	3.385	Fc1ccc(cc1)c2n[nH]cc2c3ccc(NCCN4CCNCC4)c(c3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1c2c(c[nH]n2)c3ccc(c(c3)C(F)(F)F)NCCN4CCNCC4)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1c2c(c[nH]n2)c3ccc(c(c3)C(F)(F)F)NCCN4CCNCC4)F

227344

數據於2024-11-13公開中

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