2-[4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetic acid

C37H49N3O4 — CID 146510680

About 2-[4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetic acid

2-[4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetic acid (PubChem CID 146510680) has the molecular formula C37H49N3O4 and a molecular weight of 599.82 g/mol. Its IUPAC name is 2-[4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetic acid
• PubChem CID: 146510680
• Molecular Formula: C37H49N3O4
• Molecular Weight: 599.82 g/mol
• Exact Mass: 599.37
• IUPAC Name: 2-[4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetic acid
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(CC(=O)O)CC3)c3cccc(-c4cnn(C(C)(C)C)c4)c3)CC2)cc1C
• InChI: InChI=1S/C37H49N3O4/c1-25-19-31(17-18-34(25)44-5)28-13-11-27(12-14-28)23-39(36(43)29-15-9-26(10-16-29)20-35(41)42)33-8-6-7-30(21-33)32-22-38-40(24-32)37(2,3)4/h6-8,17-19,21-22,24,26-29H,9-16,20,23H2,1-5H3,(H,41,42)
• InChIKey: ZOKBTQWFRBGBDK-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.82
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetic acid (CID 146510680) is 2-[4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetic acid is COc1ccc(C2CCC(CN(C(=O)C3CCC(CC(=O)O)CC3)c3cccc(-c4cnn(C(C)(C)C)c4)c3)CC2)cc1C.

What is the InChIKey of 2-[4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetic acid?

The InChIKey is ZOKBTQWFRBGBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O4/c1-25-19-31(17-18-34(25)44-5)28-13-11-27(12-14-28)23-39(36(43)29-15-9-26(10-16-29)20-35(41)42)33-8-6-7-30(21-33)32-22-38-40(24-32)37(2,3)4/h6-8,17-19,21-22,24,26-29H,9-16,20,23H2,1-5H3,(H,41,42).

What are the key properties of 2-[4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetic acid?

2-[4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetic acid has a molecular weight of 599.82 g/mol, XLogP of 8.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetic acid is sourced from PubChem (CID 146510680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).