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

C25H17ClF10N2O3 — CID 58920284

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

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide (PubChem CID 58920284) has the molecular formula C25H17ClF10N2O3 and a molecular weight of 618.86 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-2,3-dihydroxy-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-2,3-dihydroxy-3-(trifluoromethyl)butanamide
• PubChem CID: 58920284
• Molecular Formula: C25H17ClF10N2O3
• Molecular Weight: 618.86 g/mol
• Exact Mass: 618.08
• IUPAC Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide
• SMILES: O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(O)C(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C25H17ClF10N2O3/c26-16-6-7-18(37-12-16)21(11-13-4-2-1-3-5-13,14-8-15(23(28,29)30)10-17(27)9-14)38-20(40)19(39)22(41,24(31,32)33)25(34,35)36/h1-10,12,19,39,41H,11H2,(H,38,40)/t19?,21-/m0/s1
• InChIKey: GLMCCQBMCHEBOW-QWAKEFERSA-N
• XLogP: 5.71
• TPSA: 82.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.86
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-2,3-dihydroxy-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-2,3-dihydroxy-3-(trifluoromethyl)butanamide (CID 58920284) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-2,3-dihydroxy-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-2,3-dihydroxy-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-2,3-dihydroxy-3-(trifluoromethyl)butanamide is O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(O)C(O)(C(F)(F)F)C(F)(F)F.

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

The InChIKey is GLMCCQBMCHEBOW-QWAKEFERSA-N. The full InChI is InChI=1S/C25H17ClF10N2O3/c26-16-6-7-18(37-12-16)21(11-13-4-2-1-3-5-13,14-8-15(23(28,29)30)10-17(27)9-14)38-20(40)19(39)22(41,24(31,32)33)25(34,35)36/h1-10,12,19,39,41H,11H2,(H,38,40)/t19?,21-/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-2,3-dihydroxy-3-(trifluoromethyl)butanamide?

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide has a molecular weight of 618.86 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-2,3-dihydroxy-3-(trifluoromethyl)butanamide is sourced from PubChem (CID 58920284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).