(2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide

C21H22F3N5O2 — CID 10320641

IUPAC(2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
SMILESCOc1cc(N2C[C@@H](C)N(C(=O)Nc3ccc(C(F)(F)F)nc3)C[C@@H]2C)ccc1C#N
InChIInChI=1S/C21H22F3N5O2/c1-13-12-29(20(30)27-16-5-7-19(26-10-16)21(22,23)24)14(2)11-28(13)17-6-4-15(9-25)18(8-17)31-3/h4-8,10,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1
InChIKeyPQKLYXQEYURPTM-UONOGXRCSA-N
MW433.43 g/mol
LogP4.11
Rot. Bonds3

About (2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide

(2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide (PubChem CID 10320641) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is (2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
PubChem CID10320641
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name(2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
SMILESCOc1cc(N2C[C@@H](C)N(C(=O)Nc3ccc(C(F)(F)F)nc3)C[C@@H]2C)ccc1C#N
InChIInChI=1S/C21H22F3N5O2/c1-13-12-29(20(30)27-16-5-7-19(26-10-16)21(22,23)24)14(2)11-28(13)17-6-4-15(9-25)18(8-17)31-3/h4-8,10,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1
InChIKeyPQKLYXQEYURPTM-UONOGXRCSA-N
XLogP4.11
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide with MolForge

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Related Compounds

5-[[(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
CID 11554146
(2S,5R)-N-(4-aminophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
CID 69107964
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2-cyclopropyl-6-methoxy-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
CID 139900039
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methyl-3-pyridinyl)piperazine-1-carboxamide;hydrochloride
CID 11539736
(2R,5S)-4-(3-bromo-4-cyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
CID 56962750
4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-thiophen-2-ylpiperazine-1-carboxamide
CID 18753351
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 139895087
(2R,5S)-4-(4-cyano-3,5-difluorophenyl)-N-(2-fluoro-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
CID 69480013
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-phenylbutan-2-yl)piperazine-1-carboxamide
CID 139941565
2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile
CID 70960747
2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 177165330
N-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxamide
CID 115778116

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of (2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide (CID 10320641) is (2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide is COc1cc(N2C[C@@H](C)N(C(=O)Nc3ccc(C(F)(F)F)nc3)C[C@@H]2C)ccc1C#N.
What is the InChIKey of (2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide?
The InChIKey is PQKLYXQEYURPTM-UONOGXRCSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-13-12-29(20(30)27-16-5-7-19(26-10-16)21(22,23)24)14(2)11-28(13)17-6-4-15(9-25)18(8-17)31-3/h4-8,10,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1.
What are the key properties of (2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide?
(2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-(4-cyano-3-methoxyphenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 10320641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).