(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide

C25H29F3N4O — CID 139941565

IUPAC(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide
SMILESCCC(C)(NC(=O)N1C[C@@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@@H]1C)c1ccccc1
InChIInChI=1S/C25H29F3N4O/c1-5-24(4,20-9-7-6-8-10-20)30-23(33)32-16-17(2)31(15-18(32)3)21-12-11-19(14-29)22(13-21)25(26,27)28/h6-13,17-18H,5,15-16H2,1-4H3,(H,30,33)/t17-,18+,24?/m1/s1
InChIKeyRZCPTEPCZMJTBD-IHHKOXMGSA-N
MW458.53 g/mol
LogP5.51
Rot. Bonds4

About (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide

(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide (PubChem CID 139941565) has the molecular formula C25H29F3N4O and a molecular weight of 458.53 g/mol. Its IUPAC name is (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide
PubChem CID139941565
Molecular FormulaC25H29F3N4O
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Name(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide
SMILESCCC(C)(NC(=O)N1C[C@@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@@H]1C)c1ccccc1
InChIInChI=1S/C25H29F3N4O/c1-5-24(4,20-9-7-6-8-10-20)30-23(33)32-16-17(2)31(15-18(32)3)21-12-11-19(14-29)22(13-21)25(26,27)28/h6-13,17-18H,5,15-16H2,1-4H3,(H,30,33)/t17-,18+,24?/m1/s1
InChIKeyRZCPTEPCZMJTBD-IHHKOXMGSA-N
XLogP5.51
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide with MolForge

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Related Compounds

4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-thiophen-2-ylpiperazine-1-carboxamide
CID 18753351
(2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
CID 69107964
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 139895087
5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
CID 11554146
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride
CID 11539736
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
CID 139900039
4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126610996
4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56554166
(4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 67130092
(2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
CID 10320641
4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59370518
4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992767

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide?
The IUPAC name of (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide (CID 139941565) is (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide?
The canonical SMILES for (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide is CCC(C)(NC(=O)N1C[C@@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@@H]1C)c1ccccc1.
What is the InChIKey of (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide?
The InChIKey is RZCPTEPCZMJTBD-IHHKOXMGSA-N. The full InChI is InChI=1S/C25H29F3N4O/c1-5-24(4,20-9-7-6-8-10-20)30-23(33)32-16-17(2)31(15-18(32)3)21-12-11-19(14-29)22(13-21)25(26,27)28/h6-13,17-18H,5,15-16H2,1-4H3,(H,30,33)/t17-,18+,24?/m1/s1.
What are the key properties of (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide?
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide has a molecular weight of 458.53 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 139941565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).