(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride

C21H23ClF3N5O — CID 11539736

IUPAC(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride
SMILESCc1cncc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)c1.Cl
InChIInChI=1S/C21H22F3N5O.ClH/c1-13-6-17(10-26-9-13)27-20(30)29-12-14(2)28(11-15(29)3)18-5-4-16(8-25)19(7-18)21(22,23)24;/h4-7,9-10,14-15H,11-12H2,1-3H3,(H,27,30);1H/t14-,15+;/m0./s1
InChIKeyOZKSMFTWSSWOIC-LDXVYITESA-N
MW453.90 g/mol
LogP4.83
Rot. Bonds2

About (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride

(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 11539736) has the molecular formula C21H23ClF3N5O and a molecular weight of 453.90 g/mol. Its IUPAC name is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride
PubChem CID11539736
Molecular FormulaC21H23ClF3N5O
Molecular Weight453.90 g/mol
Exact Mass453.15
IUPAC Name(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride
SMILESCc1cncc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)c1.Cl
InChIInChI=1S/C21H22F3N5O.ClH/c1-13-6-17(10-26-9-13)27-20(30)29-12-14(2)28(11-15(29)3)18-5-4-16(8-25)19(7-18)21(22,23)24;/h4-7,9-10,14-15H,11-12H2,1-3H3,(H,27,30);1H/t14-,15+;/m0./s1
InChIKeyOZKSMFTWSSWOIC-LDXVYITESA-N
XLogP4.83
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
CID 69107964
5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
CID 11554146
4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-thiophen-2-ylpiperazine-1-carboxamide
CID 18753351
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
CID 139900039
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 139895087
(2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
CID 10320641
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide
CID 139941565
(2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
CID 56962750
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600331
N-(4-acetamidophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600166
(2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
CID 126611073
4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169220753

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride?
The IUPAC name of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride (CID 11539736) is (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride is Cc1cncc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)c1.Cl.
What is the InChIKey of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride?
The InChIKey is OZKSMFTWSSWOIC-LDXVYITESA-N. The full InChI is InChI=1S/C21H22F3N5O.ClH/c1-13-6-17(10-26-9-13)27-20(30)29-12-14(2)28(11-15(29)3)18-5-4-16(8-25)19(7-18)21(22,23)24;/h4-7,9-10,14-15H,11-12H2,1-3H3,(H,27,30);1H/t14-,15+;/m0./s1.
What are the key properties of (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride?
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 453.90 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 11539736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).