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

C22H25N3O2 — CID 67268900

IUPACN-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide
SMILESCc1cc(O)ccc1-c1ccc(C[C@@H](C#N)NC(=O)C2CCCCN2)cc1
InChIInChI=1S/C22H25N3O2/c1-15-12-19(26)9-10-20(15)17-7-5-16(6-8-17)13-18(14-23)25-22(27)21-4-2-3-11-24-21/h5-10,12,18,21,24,26H,2-4,11,13H2,1H3,(H,25,27)/t18-,21?/m0/s1
InChIKeyFHRCUQDILOQKBE-YMXDCFFPSA-N
MW363.46 g/mol
LogP3.06
Rot. Bonds5

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

N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide (PubChem CID 67268900) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide
PubChem CID67268900
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide
SMILESCc1cc(O)ccc1-c1ccc(C[C@@H](C#N)NC(=O)C2CCCCN2)cc1
InChIInChI=1S/C22H25N3O2/c1-15-12-19(26)9-10-20(15)17-7-5-16(6-8-17)13-18(14-23)25-22(27)21-4-2-3-11-24-21/h5-10,12,18,21,24,26H,2-4,11,13H2,1H3,(H,25,27)/t18-,21?/m0/s1
InChIKeyFHRCUQDILOQKBE-YMXDCFFPSA-N
XLogP3.06
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67268127
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155561515
(2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42642002
N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 67269258
(2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 42642000
N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268100
(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-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide
CID 42641559
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-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
CID 42641781
(2S)-N-[(1S)-2-[4-[3-[amino(methylsulfonyl)methyl]phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67055007

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide (CID 67268900) is N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide is Cc1cc(O)ccc1-c1ccc(C[C@@H](C#N)NC(=O)C2CCCCN2)cc1.
What is the InChIKey of N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The InChIKey is FHRCUQDILOQKBE-YMXDCFFPSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-12-19(26)9-10-20(15)17-7-5-16(6-8-17)13-18(14-23)25-22(27)21-4-2-3-11-24-21/h5-10,12,18,21,24,26H,2-4,11,13H2,1H3,(H,25,27)/t18-,21?/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide?
N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 67268900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).