[4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

C26H24Cl2F5N3O5S — CID 11571057

About [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

[4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 11571057) has the molecular formula C26H24Cl2F5N3O5S and a molecular weight of 656.46 g/mol. Its IUPAC name is [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• PubChem CID: 11571057
• Molecular Formula: C26H24Cl2F5N3O5S
• Molecular Weight: 656.46 g/mol
• Exact Mass: 655.07
• IUPAC Name: [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
• SMILES: O=C(NC1CCC(F)(F)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO
• InChI: InChI=1S/C26H24Cl2F5N3O5S/c27-16-3-6-21(20(28)13-16)36-23(15-1-4-18(5-2-15)41-42(39,40)12-11-26(31,32)33)19(14-37)22(35-36)24(38)34-17-7-9-25(29,30)10-8-17/h1-6,13,17,37H,7-12,14H2,(H,34,38)
• InChIKey: CKFAHXUZFBFOKB-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.46
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The IUPAC name of [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 11571057) is [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

What is the SMILES notation for [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The canonical SMILES for [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is O=C(NC1CCC(F)(F)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO.

What is the InChIKey of [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

The InChIKey is CKFAHXUZFBFOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F5N3O5S/c27-16-3-6-21(20(28)13-16)36-23(15-1-4-18(5-2-15)41-42(39,40)12-11-26(31,32)33)19(14-37)22(35-36)24(38)34-17-7-9-25(29,30)10-8-17/h1-6,13,17,37H,7-12,14H2,(H,34,38).

What are the key properties of [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?

[4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 656.46 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(2,4-dichlorophenyl)-3-[(4,4-difluorocyclohexyl)carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 11571057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).