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

C22H22F3N3O2 — CID 42641559

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)NC(=O)[C@@H]1CCCCN1
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)30-19-10-8-17(9-11-19)16-6-4-15(5-7-16)13-18(14-26)28-21(29)20-3-1-2-12-27-20/h4-11,18,20,27H,1-3,12-13H2,(H,28,29)/t18-,20-/m0/s1
InChIKeyNZIGDBKJDZXGGI-ICSRJNTNSA-N
MW417.43 g/mol
LogP3.95
Rot. Bonds6

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

(2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide (PubChem CID 42641559) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide
PubChem CID42641559
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)NC(=O)[C@@H]1CCCCN1
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)30-19-10-8-17(9-11-19)16-6-4-15(5-7-16)13-18(14-26)28-21(29)20-3-1-2-12-27-20/h4-11,18,20,27H,1-3,12-13H2,(H,28,29)/t18-,20-/m0/s1
InChIKeyNZIGDBKJDZXGGI-ICSRJNTNSA-N
XLogP3.95
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-cyanophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155561515
(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
(2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 42640979
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-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67268127
(2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67268116
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-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 42623412
(2S)-N-[(1S)-2-[4-[3-[amino(methylsulfonyl)methyl]phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67055007
N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268900

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide (CID 42641559) is (2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide is N#C[C@H](Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)NC(=O)[C@@H]1CCCCN1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide?
The InChIKey is NZIGDBKJDZXGGI-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c23-22(24,25)30-19-10-8-17(9-11-19)16-6-4-15(5-7-16)13-18(14-26)28-21(29)20-3-1-2-12-27-20/h4-11,18,20,27H,1-3,12-13H2,(H,28,29)/t18-,20-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 3.95, 6 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-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 42641559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).