(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide

C31H25ClF6N2O2 — CID 58920058

IUPAC(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide
SMILESCO[C@](C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)(c1ccccc1)C(C)(F)F
InChIInChI=1S/C31H25ClF6N2O2/c1-28(34,35)30(42-2,21-11-7-4-8-12-21)27(41)40-29(18-20-9-5-3-6-10-20,26-14-13-24(32)19-39-26)22-15-23(31(36,37)38)17-25(33)16-22/h3-17,19H,18H2,1-2H3,(H,40,41)/t29-,30-/m0/s1
InChIKeyOAFZEEOYLBULIJ-KYJUHHDHSA-N
MW606.99 g/mol
LogP7.69
Rot. Bonds9

About (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide

(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide (PubChem CID 58920058) has the molecular formula C31H25ClF6N2O2 and a molecular weight of 606.99 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide
PubChem CID58920058
Molecular FormulaC31H25ClF6N2O2
Molecular Weight606.99 g/mol
Exact Mass606.15
IUPAC Name(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide
SMILESCO[C@](C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)(c1ccccc1)C(C)(F)F
InChIInChI=1S/C31H25ClF6N2O2/c1-28(34,35)30(42-2,21-11-7-4-8-12-21)27(41)40-29(18-20-9-5-3-6-10-20,26-14-13-24(32)19-39-26)22-15-23(31(36,37)38)17-25(33)16-22/h3-17,19H,18H2,1-2H3,(H,40,41)/t29-,30-/m0/s1
InChIKeyOAFZEEOYLBULIJ-KYJUHHDHSA-N
XLogP7.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.99
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide?
The IUPAC name of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide (CID 58920058) is (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide is CO[C@](C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)(c1ccccc1)C(C)(F)F.
What is the InChIKey of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide?
The InChIKey is OAFZEEOYLBULIJ-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H25ClF6N2O2/c1-28(34,35)30(42-2,21-11-7-4-8-12-21)27(41)40-29(18-20-9-5-3-6-10-20,26-14-13-24(32)19-39-26)22-15-23(31(36,37)38)17-25(33)16-22/h3-17,19H,18H2,1-2H3,(H,40,41)/t29-,30-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide?
(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide has a molecular weight of 606.99 g/mol, XLogP of 7.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide is sourced from PubChem (CID 58920058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).