1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide

C32H37F3N6O3S — CID 163246831

About 1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide

1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide (PubChem CID 163246831) has the molecular formula C32H37F3N6O3S and a molecular weight of 642.75 g/mol. Its IUPAC name is 1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: 1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
• PubChem CID: 163246831
• Molecular Formula: C32H37F3N6O3S
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.26
• IUPAC Name: 1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
• SMILES: CC(C)Cc1ccccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2ccc(C3CCN(C)CC3)cc2)c1CC(F)(F)F
• InChI: InChI=1S/C32H37F3N6O3S/c1-21(2)17-24-7-5-6-8-27(24)29-28(18-32(33,34)35)30(38-31(37-29)39-45(42,43)26-19-36-41(4)20-26)44-25-11-9-22(10-12-25)23-13-15-40(3)16-14-23/h5-12,19-21,23H,13-18H2,1-4H3,(H,37,38,39)
• InChIKey: VWWNTSZDCMPAFQ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?

The IUPAC name of 1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide (CID 163246831) is 1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide.

What is the SMILES notation for 1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?

The canonical SMILES for 1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide is CC(C)Cc1ccccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2ccc(C3CCN(C)CC3)cc2)c1CC(F)(F)F.

What is the InChIKey of 1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?

The InChIKey is VWWNTSZDCMPAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6O3S/c1-21(2)17-24-7-5-6-8-27(24)29-28(18-32(33,34)35)30(38-31(37-29)39-45(42,43)26-19-36-41(4)20-26)44-25-11-9-22(10-12-25)23-13-15-40(3)16-14-23/h5-12,19-21,23H,13-18H2,1-4H3,(H,37,38,39).

What are the key properties of 1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?

1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide has a molecular weight of 642.75 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[4-[4-(1-methylpiperidin-4-yl)phenoxy]-6-[2-(2-methylpropyl)phenyl]-5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 163246831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).