(2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide

C24H28N4O2 — CID 143817099

IUPAC(2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc(CC[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)cc1
InChIInChI=1S/C24H28N4O2/c1-26-23(29)20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-21(16-25)28-24(30)22-4-2-3-15-27-22/h5-6,8-13,21-22,27H,2-4,7,14-15H2,1H3,(H,26,29)(H,28,30)/t21-,22-/m0/s1
InChIKeyQQAWPKPHLXGETR-VXKWHMMOSA-N
MW404.51 g/mol
LogP2.80
Rot. Bonds7

About (2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide

(2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide (PubChem CID 143817099) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide
PubChem CID143817099
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc(CC[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)cc1
InChIInChI=1S/C24H28N4O2/c1-26-23(29)20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-21(16-25)28-24(30)22-4-2-3-15-27-22/h5-6,8-13,21-22,27H,2-4,7,14-15H2,1H3,(H,26,29)(H,28,30)/t21-,22-/m0/s1
InChIKeyQQAWPKPHLXGETR-VXKWHMMOSA-N
XLogP2.80
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-cyano-3-[4-(6-cyano-3-pyridinyl)phenyl]propyl]piperidine-2-carboxamide
CID 143817083
(2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide
CID 143817107
(2S)-N-[(1S)-1-cyano-3-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]propyl]piperidine-2-carboxamide;molecular hydrogen
CID 143817119
(2S)-N-[(1S)-1-cyano-2-[4-(4-hydroxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42641891
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155561515
(2S)-N-[(1S)-1-cyano-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]propyl]piperidine-2-carboxamide
CID 143817087
N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268100
(2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide
CID 42641559
(2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 42642000
N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 67269258
N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268900
(2S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]piperidine-2-carboxamide
CID 42642227

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide (CID 143817099) is (2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide is CNC(=O)c1ccc(-c2ccc(CC[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide?
The InChIKey is QQAWPKPHLXGETR-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-26-23(29)20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-21(16-25)28-24(30)22-4-2-3-15-27-22/h5-6,8-13,21-22,27H,2-4,7,14-15H2,1H3,(H,26,29)(H,28,30)/t21-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide?
(2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide is sourced from PubChem (CID 143817099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).