N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide

C21H22ClN3O — CID 67269258

IUPACN-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)C1CCCCN1
InChIInChI=1S/C21H22ClN3O/c22-18-5-3-4-17(13-18)16-9-7-15(8-10-16)12-19(14-23)25-21(26)20-6-1-2-11-24-20/h3-5,7-10,13,19-20,24H,1-2,6,11-12H2,(H,25,26)/t19-,20?/m0/s1
InChIKeyJXIJKTGCOHVONR-XJDOXCRVSA-N
MW367.88 g/mol
LogP3.70
Rot. Bonds5

About N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide

N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide (PubChem CID 67269258) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
PubChem CID67269258
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC NameN-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)C1CCCCN1
InChIInChI=1S/C21H22ClN3O/c22-18-5-3-4-17(13-18)16-9-7-15(8-10-16)12-19(14-23)25-21(26)20-6-1-2-11-24-20/h3-5,7-10,13,19-20,24H,1-2,6,11-12H2,(H,25,26)/t19-,20?/m0/s1
InChIKeyJXIJKTGCOHVONR-XJDOXCRVSA-N
XLogP3.70
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(1S)-1-cyano-2-[4-(4-hydroxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42641891
(2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
CID 42641781
(2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 42642000
N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide
CID 140544190
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155561515
N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268100
(2S)-N-[(1S)-2-[4-[3-[amino(methylsulfonyl)methyl]phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67055007
(2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide
CID 42641559
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
(2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67268127
(2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42642002

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide (CID 67269258) is N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide is N#C[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)C1CCCCN1.
What is the InChIKey of N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide?
The InChIKey is JXIJKTGCOHVONR-XJDOXCRVSA-N. The full InChI is InChI=1S/C21H22ClN3O/c22-18-5-3-4-17(13-18)16-9-7-15(8-10-16)12-19(14-23)25-21(26)20-6-1-2-11-24-20/h3-5,7-10,13,19-20,24H,1-2,6,11-12H2,(H,25,26)/t19-,20?/m0/s1.
What are the key properties of N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide?
N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide has a molecular weight of 367.88 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide is sourced from PubChem (CID 67269258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).