(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide

C22H22N4O — CID 42641892

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)cc1
InChIInChI=1S/C22H22N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,20-21,25H,1-3,12-13H2,(H,26,27)/t20-,21-/m0/s1
InChIKeyNWEHEPXTNMPJSH-SFTDATJTSA-N
MW358.45 g/mol
LogP2.92
Rot. Bonds5

About (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide (PubChem CID 42641892) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide
PubChem CID42641892
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)cc1
InChIInChI=1S/C22H22N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,20-21,25H,1-3,12-13H2,(H,26,27)/t20-,21-/m0/s1
InChIKeyNWEHEPXTNMPJSH-SFTDATJTSA-N
XLogP2.92
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Amino-N-[(1S)-1-cyano-2-(4'-cyano[1,1'-biphenyl]-4-yl)ethyl]tetrahydro-2H-pyran-4-carboxamide
CID 49783666
(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10127183
1-(2-(S)-Amino-3-biphenyl-4-YL-propionyl)-pyrrolidine-2-(S)-carbonitrile
CID 5459374
Phenylalanylphenylalanylamide
CID 85169
(D)-Phe-(D)-Phe-NH2
CID 7037588
(L)-Phe-(D)-Phe-NH2
CID 7088460
Ac-Phe-Phe-NH2
CID 11100291
(2S)-2-cyano-1-(4-phenyl-L-phenylalanyl)pyrrolidine
CID 16755651
N-(cyanomethyl)-4-methyl-2-{3-[4-(piperidin-4-yl)phenyl]phenyl}pentanamide
CID 18628693
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42642459
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-2,2-diphenylacetamide
CID 5082502
3,6-Dibenzyl-2,5-dioxopiperazine
CID 16829

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide (CID 42641892) is (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide is N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide?
The InChIKey is NWEHEPXTNMPJSH-SFTDATJTSA-N. The full InChI is InChI=1S/C22H22N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,20-21,25H,1-3,12-13H2,(H,26,27)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide has a molecular weight of 358.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 42641892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).