N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide

C32H27F3N2O — CID 157400907

About N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide (PubChem CID 157400907) has the molecular formula C32H27F3N2O and a molecular weight of 512.58 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide
• PubChem CID: 157400907
• Molecular Formula: C32H27F3N2O
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.21
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide
• SMILES: CC1=C(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(C)cc2)c2cc(F)ccc2C1
• InChI: InChI=1S/C32H27F3N2O/c1-19-5-7-22(8-6-19)27-4-3-11-36-32(27)30(15-21-13-25(34)16-26(35)14-21)37-31(38)18-28-20(2)12-23-9-10-24(33)17-29(23)28/h3-11,13-14,16-17,30H,12,15,18H2,1-2H3,(H,37,38)/t30-/m0/s1
• InChIKey: KBUXCXZBKXIQMF-PMERELPUSA-N
• XLogP: 7.29
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide (CID 157400907) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide is CC1=C(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(C)cc2)c2cc(F)ccc2C1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide?

The InChIKey is KBUXCXZBKXIQMF-PMERELPUSA-N. The full InChI is InChI=1S/C32H27F3N2O/c1-19-5-7-22(8-6-19)27-4-3-11-36-32(27)30(15-21-13-25(34)16-26(35)14-21)37-31(38)18-28-20(2)12-23-9-10-24(33)17-29(23)28/h3-11,13-14,16-17,30H,12,15,18H2,1-2H3,(H,37,38)/t30-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide has a molecular weight of 512.58 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoro-2-methyl-3H-inden-1-yl)acetamide is sourced from PubChem (CID 157400907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).