4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

C27H23Cl2F4N3O4 — CID 118392463

About 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118392463) has the molecular formula C27H23Cl2F4N3O4 and a molecular weight of 600.40 g/mol. Its IUPAC name is 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118392463
• Molecular Formula: C27H23Cl2F4N3O4
• Molecular Weight: 600.40 g/mol
• Exact Mass: 599.10
• IUPAC Name: 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: O=C(CN(Cc1ccc(F)cc1)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C27H23Cl2F4N3O4/c28-20-2-1-3-21(29)23(20)22(37)14-35(13-15-4-8-17(30)9-5-15)25(38)19-12-34-36(24(19)27(31,32)33)18-10-6-16(7-11-18)26(39)40/h1-5,8-9,12,16,18H,6-7,10-11,13-14H2,(H,39,40)
• InChIKey: VQINAXITVURMAJ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.40
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 118392463) is 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is O=C(CN(Cc1ccc(F)cc1)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F)c1c(Cl)cccc1Cl.

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

The InChIKey is VQINAXITVURMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F4N3O4/c28-20-2-1-3-21(29)23(20)22(37)14-35(13-15-4-8-17(30)9-5-15)25(38)19-12-34-36(24(19)27(31,32)33)18-10-6-16(7-11-18)26(39)40/h1-5,8-9,12,16,18H,6-7,10-11,13-14H2,(H,39,40).

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

4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 600.40 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118392463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).