4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

C27H23Cl2F5N4O4 — CID 118383631

About 4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118383631) has the molecular formula C27H23Cl2F5N4O4 and a molecular weight of 633.40 g/mol. Its IUPAC name is 4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118383631
• Molecular Formula: C27H23Cl2F5N4O4
• Molecular Weight: 633.40 g/mol
• Exact Mass: 632.10
• IUPAC Name: 4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Cl)c(C(=O)CN(Cc2cc(F)cc(F)c2)C(=O)c2cnn(C3CCC(C(=O)O)CC3)c2C(F)(F)F)c(Cl)n1
• InChI: InChI=1S/C27H23Cl2F5N4O4/c1-13-6-20(28)22(24(29)36-13)21(39)12-37(11-14-7-16(30)9-17(31)8-14)25(40)19-10-35-38(23(19)27(32,33)34)18-4-2-15(3-5-18)26(41)42/h6-10,15,18H,2-5,11-12H2,1H3,(H,41,42)
• InChIKey: NKULHZHYGMZDQP-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.40
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 118383631) is 4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is Cc1cc(Cl)c(C(=O)CN(Cc2cc(F)cc(F)c2)C(=O)c2cnn(C3CCC(C(=O)O)CC3)c2C(F)(F)F)c(Cl)n1.

What is the InChIKey of 4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is NKULHZHYGMZDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F5N4O4/c1-13-6-20(28)22(24(29)36-13)21(39)12-37(11-14-7-16(30)9-17(31)8-14)25(40)19-10-35-38(23(19)27(32,33)34)18-4-2-15(3-5-18)26(41)42/h6-10,15,18H,2-5,11-12H2,1H3,(H,41,42).

What are the key properties of 4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 633.40 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).