N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C29H31F3N6O3S — CID 170393476

About N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170393476) has the molecular formula C29H31F3N6O3S and a molecular weight of 600.67 g/mol. Its IUPAC name is N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• PubChem CID: 170393476
• Molecular Formula: C29H31F3N6O3S
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.21
• IUPAC Name: N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• SMILES: Cc1ccc(-c2nc(NS(=O)(=O)c3cnn(C)c3)nc(Oc3ccc(C4CCN(C)CC4)cc3)c2C(F)(F)F)c(C)c1
• InChI: InChI=1S/C29H31F3N6O3S/c1-18-5-10-24(19(2)15-18)26-25(29(30,31)32)27(35-28(34-26)36-42(39,40)23-16-33-38(4)17-23)41-22-8-6-20(7-9-22)21-11-13-37(3)14-12-21/h5-10,15-17,21H,11-14H2,1-4H3,(H,34,35,36)
• InChIKey: YFCRYLPBAHGIHC-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The IUPAC name of N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170393476) is N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

What is the SMILES notation for N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The canonical SMILES for N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1ccc(-c2nc(NS(=O)(=O)c3cnn(C)c3)nc(Oc3ccc(C4CCN(C)CC4)cc3)c2C(F)(F)F)c(C)c1.

What is the InChIKey of N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The InChIKey is YFCRYLPBAHGIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3S/c1-18-5-10-24(19(2)15-18)26-25(29(30,31)32)27(35-28(34-26)36-42(39,40)23-16-33-38(4)17-23)41-22-8-6-20(7-9-22)21-11-13-37(3)14-12-21/h5-10,15-17,21H,11-14H2,1-4H3,(H,34,35,36).

What are the key properties of N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 600.67 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170393476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).