(2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide

C25H27N5O2 — CID 67055023

IUPAC(2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide
SMILESN#CCCNC(=O)c1cccc(-c2ccc([C@@H](C#N)CNC(=O)[C@@H]3CCCCN3)cc2)c1
InChIInChI=1S/C25H27N5O2/c26-12-4-14-29-24(31)21-6-3-5-20(15-21)18-8-10-19(11-9-18)22(16-27)17-30-25(32)23-7-1-2-13-28-23/h3,5-6,8-11,15,22-23,28H,1-2,4,7,13-14,17H2,(H,29,31)(H,30,32)/t22-,23-/m0/s1
InChIKeyIJHMUQYFJWEWHP-GOTSBHOMSA-N
MW429.52 g/mol
LogP2.86
Rot. Bonds8

About (2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide

(2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide (PubChem CID 67055023) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide
PubChem CID67055023
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name(2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide
SMILESN#CCCNC(=O)c1cccc(-c2ccc([C@@H](C#N)CNC(=O)[C@@H]3CCCCN3)cc2)c1
InChIInChI=1S/C25H27N5O2/c26-12-4-14-29-24(31)21-6-3-5-20(15-21)18-8-10-19(11-9-18)22(16-27)17-30-25(32)23-7-1-2-13-28-23/h3,5-6,8-11,15,22-23,28H,1-2,4,7,13-14,17H2,(H,29,31)(H,30,32)/t22-,23-/m0/s1
InChIKeyIJHMUQYFJWEWHP-GOTSBHOMSA-N
XLogP2.86
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67054969
N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide
CID 11822549
N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 67269258
N-[3-[(3-amino-3-oxopropyl)carbamoyl]phenyl]piperidine-2-carboxamide
CID 119318163
N-[3-[(3-amino-3-oxopropyl)carbamoyl]phenyl]piperidine-2-carboxamide;hydrochloride
CID 119318162
(2S)-N-[3-(propylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119712064
(2R)-N-[3-(propylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119712042
(2S)-N-[(1S)-1-cyano-3-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]propyl]piperidine-2-carboxamide;molecular hydrogen
CID 143817119
(2S)-N-(2-hydroxy-2-phenylethyl)piperidine-2-carboxamide
CID 103807955
N-[2-[(4-fluorobenzoyl)amino]ethyl]piperidine-2-carboxamide
CID 119299543
N-(cyanomethyl)azocane-2-carboxamide
CID 130491299
N-[[3-(propylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119287366

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide (CID 67055023) is (2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide is N#CCCNC(=O)c1cccc(-c2ccc([C@@H](C#N)CNC(=O)[C@@H]3CCCCN3)cc2)c1.
What is the InChIKey of (2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide?
The InChIKey is IJHMUQYFJWEWHP-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H27N5O2/c26-12-4-14-29-24(31)21-6-3-5-20(15-21)18-8-10-19(11-9-18)22(16-27)17-30-25(32)23-7-1-2-13-28-23/h3,5-6,8-11,15,22-23,28H,1-2,4,7,13-14,17H2,(H,29,31)(H,30,32)/t22-,23-/m0/s1.
What are the key properties of (2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide?
(2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 67055023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).