N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperidine-1-carboxamide

C26H24ClF4N3O — CID 58919925

IUPACN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperidine-1-carboxamide
SMILESO=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)N1CCCCC1
InChIInChI=1S/C26H24ClF4N3O/c27-21-9-10-23(32-17-21)25(16-18-7-3-1-4-8-18,33-24(35)34-11-5-2-6-12-34)19-13-20(26(29,30)31)15-22(28)14-19/h1,3-4,7-10,13-15,17H,2,5-6,11-12,16H2,(H,33,35)/t25-/m0/s1
InChIKeyHLUBNAKSNIWZKW-VWLOTQADSA-N
MW505.94 g/mol
LogP6.57
Rot. Bonds5

About N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperidine-1-carboxamide

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperidine-1-carboxamide (PubChem CID 58919925) has the molecular formula C26H24ClF4N3O and a molecular weight of 505.94 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperidine-1-carboxamide
PubChem CID58919925
Molecular FormulaC26H24ClF4N3O
Molecular Weight505.94 g/mol
Exact Mass505.15
IUPAC NameN-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperidine-1-carboxamide
SMILESO=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)N1CCCCC1
InChIInChI=1S/C26H24ClF4N3O/c27-21-9-10-23(32-17-21)25(16-18-7-3-1-4-8-18,33-24(35)34-11-5-2-6-12-34)19-13-20(26(29,30)31)15-22(28)14-19/h1,3-4,7-10,13-15,17H,2,5-6,11-12,16H2,(H,33,35)/t25-/m0/s1
InChIKeyHLUBNAKSNIWZKW-VWLOTQADSA-N
XLogP6.57
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.94
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperidine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperidine-1-carboxamide (CID 58919925) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperidine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperidine-1-carboxamide is O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)N1CCCCC1.
What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperidine-1-carboxamide?
The InChIKey is HLUBNAKSNIWZKW-VWLOTQADSA-N. The full InChI is InChI=1S/C26H24ClF4N3O/c27-21-9-10-23(32-17-21)25(16-18-7-3-1-4-8-18,33-24(35)34-11-5-2-6-12-34)19-13-20(26(29,30)31)15-22(28)14-19/h1,3-4,7-10,13-15,17H,2,5-6,11-12,16H2,(H,33,35)/t25-/m0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperidine-1-carboxamide?
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperidine-1-carboxamide has a molecular weight of 505.94 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperidine-1-carboxamide is sourced from PubChem (CID 58919925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).