4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide

C26H35ClF3N3O4S — CID 146287617

About 4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide

4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide (PubChem CID 146287617) has the molecular formula C26H35ClF3N3O4S and a molecular weight of 578.10 g/mol. Its IUPAC name is 4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide
• PubChem CID: 146287617
• Molecular Formula: C26H35ClF3N3O4S
• Molecular Weight: 578.10 g/mol
• Exact Mass: 577.20
• IUPAC Name: 4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide
• SMILES: CCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(C[C@@H](C)C(F)(F)F)cc1OC
• InChI: InChI=1S/C26H35ClF3N3O4S/c1-5-12-33-24(20-11-8-18(14-21(20)37-3)13-16(2)26(28,29)30)22(27)23(32-33)25(34)31-15-17-6-9-19(10-7-17)38(4,35)36/h8,11,14,16-17,19H,5-7,9-10,12-13,15H2,1-4H3,(H,31,34)/t16-,17?,19?/m1/s1
• InChIKey: UTQPRLWFOYPYFQ-LRYGQEGESA-N
• XLogP: 5.70
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.10
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide?

The IUPAC name of 4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide (CID 146287617) is 4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide is CCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(C[C@@H](C)C(F)(F)F)cc1OC.

What is the InChIKey of 4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide?

The InChIKey is UTQPRLWFOYPYFQ-LRYGQEGESA-N. The full InChI is InChI=1S/C26H35ClF3N3O4S/c1-5-12-33-24(20-11-8-18(14-21(20)37-3)13-16(2)26(28,29)30)22(27)23(32-33)25(34)31-15-17-6-9-19(10-7-17)38(4,35)36/h8,11,14,16-17,19H,5-7,9-10,12-13,15H2,1-4H3,(H,31,34)/t16-,17?,19?/m1/s1.

What are the key properties of 4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide?

4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide has a molecular weight of 578.10 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide is sourced from PubChem (CID 146287617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).