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

C28H28FN3O2 — CID 42642002

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(F)cc2OCc2ccccc2)cc1)NC(=O)[C@@H]1CCCCN1
InChIInChI=1S/C28H28FN3O2/c29-23-13-14-25(27(17-23)34-19-21-6-2-1-3-7-21)22-11-9-20(10-12-22)16-24(18-30)32-28(33)26-8-4-5-15-31-26/h1-3,6-7,9-14,17,24,26,31H,4-5,8,15-16,19H2,(H,32,33)/t24-,26-/m0/s1
InChIKeyXJDCVEVWSDDNMI-AHWVRZQESA-N
MW457.55 g/mol
LogP4.76
Rot. Bonds8

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

(2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide (PubChem CID 42642002) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
PubChem CID42642002
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(F)cc2OCc2ccccc2)cc1)NC(=O)[C@@H]1CCCCN1
InChIInChI=1S/C28H28FN3O2/c29-23-13-14-25(27(17-23)34-19-21-6-2-1-3-7-21)22-11-9-20(10-12-22)16-24(18-30)32-28(33)26-8-4-5-15-31-26/h1-3,6-7,9-14,17,24,26,31H,4-5,8,15-16,19H2,(H,32,33)/t24-,26-/m0/s1
InChIKeyXJDCVEVWSDDNMI-AHWVRZQESA-N
XLogP4.76
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268900
(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-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide
CID 42641559
N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 67269258
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-cyanophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155561515
(2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67268116
(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)-2-[4-[3-[amino(methylsulfonyl)methyl]phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67055007
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]piperidine-2-carboxamide
CID 107860896

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide (CID 42642002) is (2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide is N#C[C@H](Cc1ccc(-c2ccc(F)cc2OCc2ccccc2)cc1)NC(=O)[C@@H]1CCCCN1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The InChIKey is XJDCVEVWSDDNMI-AHWVRZQESA-N. The full InChI is InChI=1S/C28H28FN3O2/c29-23-13-14-25(27(17-23)34-19-21-6-2-1-3-7-21)22-11-9-20(10-12-22)16-24(18-30)32-28(33)26-8-4-5-15-31-26/h1-3,6-7,9-14,17,24,26,31H,4-5,8,15-16,19H2,(H,32,33)/t24-,26-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 4.76, 8 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-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 42642002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).