N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide

C25H17ClF10N2O2 — CID 58920310

About N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide (PubChem CID 58920310) has the molecular formula C25H17ClF10N2O2 and a molecular weight of 602.86 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide
• PubChem CID: 58920310
• Molecular Formula: C25H17ClF10N2O2
• Molecular Weight: 602.86 g/mol
• Exact Mass: 602.08
• IUPAC Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide
• SMILES: O=C(CC(O)(C(F)(F)F)C(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C25H17ClF10N2O2/c26-17-6-7-19(37-13-17)21(11-14-4-2-1-3-5-14,15-8-16(23(28,29)30)10-18(27)9-15)38-20(39)12-22(40,24(31,32)33)25(34,35)36/h1-10,13,40H,11-12H2,(H,38,39)/t21-/m0/s1
• InChIKey: XSVMAYMXSULLOY-NRFANRHFSA-N
• XLogP: 6.74
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.86
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide?

The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide (CID 58920310) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide.

What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide?

The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide is O=C(CC(O)(C(F)(F)F)C(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide?

The InChIKey is XSVMAYMXSULLOY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H17ClF10N2O2/c26-17-6-7-19(37-13-17)21(11-14-4-2-1-3-5-14,15-8-16(23(28,29)30)10-18(27)9-15)38-20(39)12-22(40,24(31,32)33)25(34,35)36/h1-10,13,40H,11-12H2,(H,38,39)/t21-/m0/s1.

What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide?

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide has a molecular weight of 602.86 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide is sourced from PubChem (CID 58920310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).