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

C30H22ClF7N2O2 — CID 16743933

IUPAC(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
SMILESCO[C@](C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C30H22ClF7N2O2/c1-42-28(30(36,37)38,20-10-6-3-7-11-20)26(41)40-27(17-19-8-4-2-5-9-19,25-13-12-23(31)18-39-25)21-14-22(29(33,34)35)16-24(32)15-21/h2-16,18H,17H2,1H3,(H,40,41)/t27-,28-/m0/s1
InChIKeyHXEXTQZHWRJMBB-NSOVKSMOSA-N
MW610.96 g/mol
LogP7.60
Rot. Bonds8

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

(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (PubChem CID 16743933) has the molecular formula C30H22ClF7N2O2 and a molecular weight of 610.96 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
PubChem CID16743933
Molecular FormulaC30H22ClF7N2O2
Molecular Weight610.96 g/mol
Exact Mass610.13
IUPAC Name(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
SMILESCO[C@](C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C30H22ClF7N2O2/c1-42-28(30(36,37)38,20-10-6-3-7-11-20)26(41)40-27(17-19-8-4-2-5-9-19,25-13-12-23(31)18-39-25)21-14-22(29(33,34)35)16-24(32)15-21/h2-16,18H,17H2,1H3,(H,40,41)/t27-,28-/m0/s1
InChIKeyHXEXTQZHWRJMBB-NSOVKSMOSA-N
XLogP7.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.96
LogP ≤ 57.60
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]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide 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]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (CID 16743933) is (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is CO[C@](C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The InChIKey is HXEXTQZHWRJMBB-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H22ClF7N2O2/c1-42-28(30(36,37)38,20-10-6-3-7-11-20)26(41)40-27(17-19-8-4-2-5-9-19,25-13-12-23(31)18-39-25)21-14-22(29(33,34)35)16-24(32)15-21/h2-16,18H,17H2,1H3,(H,40,41)/t27-,28-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide has a molecular weight of 610.96 g/mol, XLogP of 7.60, 8 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]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is sourced from PubChem (CID 16743933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).