3,3,3-trifluoro-N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide

C31H20F7N3O2 — CID 71456628

About 3,3,3-trifluoro-N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide

3,3,3-trifluoro-N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide (PubChem CID 71456628) has the molecular formula C31H20F7N3O2 and a molecular weight of 599.51 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide
• PubChem CID: 71456628
• Molecular Formula: C31H20F7N3O2
• Molecular Weight: 599.51 g/mol
• Exact Mass: 599.14
• IUPAC Name: 3,3,3-trifluoro-N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide
• SMILES: O=C(NCc1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1)C(O)(c1ccc(-c2ccc3cccnc3n2)cc1)C(F)(F)F
• InChI: InChI=1S/C31H20F7N3O2/c32-25-13-9-22(16-24(25)30(33,34)35)19-5-3-18(4-6-19)17-40-28(42)29(43,31(36,37)38)23-11-7-20(8-12-23)26-14-10-21-2-1-15-39-27(21)41-26/h1-16,43H,17H2,(H,40,42)
• InChIKey: IFYAGVZPYUZBML-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.51
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide?

The IUPAC name of 3,3,3-trifluoro-N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide (CID 71456628) is 3,3,3-trifluoro-N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide.

What is the SMILES notation for 3,3,3-trifluoro-N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide?

The canonical SMILES for 3,3,3-trifluoro-N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide is O=C(NCc1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1)C(O)(c1ccc(-c2ccc3cccnc3n2)cc1)C(F)(F)F.

What is the InChIKey of 3,3,3-trifluoro-N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide?

The InChIKey is IFYAGVZPYUZBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F7N3O2/c32-25-13-9-22(16-24(25)30(33,34)35)19-5-3-18(4-6-19)17-40-28(42)29(43,31(36,37)38)23-11-7-20(8-12-23)26-14-10-21-2-1-15-39-27(21)41-26/h1-16,43H,17H2,(H,40,42).

What are the key properties of 3,3,3-trifluoro-N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide?

3,3,3-trifluoro-N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide has a molecular weight of 599.51 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide is sourced from PubChem (CID 71456628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).