4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid

C27H27ClF2N4O4 — CID 118392246

About 4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118392246) has the molecular formula C27H27ClF2N4O4 and a molecular weight of 544.99 g/mol. Its IUPAC name is 4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118392246
• Molecular Formula: C27H27ClF2N4O4
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.17
• IUPAC Name: 4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1c(C(=O)N(CC(=O)c2c(N)cccc2Cl)Cc2cc(F)cc(F)c2)cnn1C1CCC(C(=O)O)CC1
• InChI: InChI=1S/C27H27ClF2N4O4/c1-15-21(12-32-34(15)20-7-5-17(6-8-20)27(37)38)26(36)33(13-16-9-18(29)11-19(30)10-16)14-24(35)25-22(28)3-2-4-23(25)31/h2-4,9-12,17,20H,5-8,13-14,31H2,1H3,(H,37,38)
• InChIKey: MNZZCVKYBQQGFT-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 118.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 118392246) is 4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid is Cc1c(C(=O)N(CC(=O)c2c(N)cccc2Cl)Cc2cc(F)cc(F)c2)cnn1C1CCC(C(=O)O)CC1.

What is the InChIKey of 4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is MNZZCVKYBQQGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N4O4/c1-15-21(12-32-34(15)20-7-5-17(6-8-20)27(37)38)26(36)33(13-16-9-18(29)11-19(30)10-16)14-24(35)25-22(28)3-2-4-23(25)31/h2-4,9-12,17,20H,5-8,13-14,31H2,1H3,(H,37,38).

What are the key properties of 4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid?

4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 544.99 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118392246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).