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

C22H22F3N3O2 — CID 67268361

IUPACN-[(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)C1CCCCN1
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-LROBGIAVSA-N
MW417.43 g/mol
LogP3.95
Rot. Bonds6

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

N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide (PubChem CID 67268361) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide
PubChem CID67268361
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN-[(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)C1CCCCN1
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-LROBGIAVSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide (CID 67268361) is N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide?
The canonical SMILES for 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)C1CCCCN1.
What is the InChIKey of N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide?
The InChIKey is NZIGDBKJDZXGGI-LROBGIAVSA-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 N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide?
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 N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 67268361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).