2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C25H25F4N3O4S — CID 89455685

About 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 89455685) has the molecular formula C25H25F4N3O4S and a molecular weight of 539.55 g/mol. Its IUPAC name is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• PubChem CID: 89455685
• Molecular Formula: C25H25F4N3O4S
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.15
• IUPAC Name: 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• SMILES: COc1ccc(-c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(C(N)S(C)(=O)=O)c(F)c2)cc1
• InChI: InChI=1S/C25H25F4N3O4S/c1-14(16-6-10-19(20(26)12-16)23(30)37(3,34)35)24(33)31-13-17-7-11-21(25(27,28)29)32-22(17)15-4-8-18(36-2)9-5-15/h4-12,14,23H,13,30H2,1-3H3,(H,31,33)
• InChIKey: KNSPTCDGHYYUDV-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 111.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 89455685) is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

What is the SMILES notation for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The canonical SMILES for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is COc1ccc(-c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(C(N)S(C)(=O)=O)c(F)c2)cc1.

What is the InChIKey of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The InChIKey is KNSPTCDGHYYUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O4S/c1-14(16-6-10-19(20(26)12-16)23(30)37(3,34)35)24(33)31-13-17-7-11-21(25(27,28)29)32-22(17)15-4-8-18(36-2)9-5-15/h4-12,14,23H,13,30H2,1-3H3,(H,31,33).

What are the key properties of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 539.55 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 89455685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).