4-acetamido-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide

C36H48N4O3 — CID 135330280

About 4-acetamido-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide

4-acetamido-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 135330280) has the molecular formula C36H48N4O3 and a molecular weight of 584.81 g/mol. Its IUPAC name is 4-acetamido-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide
• PubChem CID: 135330280
• Molecular Formula: C36H48N4O3
• Molecular Weight: 584.81 g/mol
• Exact Mass: 584.37
• IUPAC Name: 4-acetamido-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(NC(C)=O)CC3)c3cccc(-c4cnn(C(C)C)c4)c3)CC2)cc1C
• InChI: InChI=1S/C36H48N4O3/c1-24(2)40-23-32(21-37-40)30-7-6-8-34(20-30)39(36(42)29-13-16-33(17-14-29)38-26(4)41)22-27-9-11-28(12-10-27)31-15-18-35(43-5)25(3)19-31/h6-8,15,18-21,23-24,27-29,33H,9-14,16-17,22H2,1-5H3,(H,38,41)
• InChIKey: HLTJJQWDSLKTOX-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.81
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-acetamido-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide (CID 135330280) is 4-acetamido-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-acetamido-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-acetamido-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(NC(C)=O)CC3)c3cccc(-c4cnn(C(C)C)c4)c3)CC2)cc1C.

What is the InChIKey of 4-acetamido-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide?

The InChIKey is HLTJJQWDSLKTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O3/c1-24(2)40-23-32(21-37-40)30-7-6-8-34(20-30)39(36(42)29-13-16-33(17-14-29)38-26(4)41)22-27-9-11-28(12-10-27)31-15-18-35(43-5)25(3)19-31/h6-8,15,18-21,23-24,27-29,33H,9-14,16-17,22H2,1-5H3,(H,38,41).

What are the key properties of 4-acetamido-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide?

4-acetamido-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 584.81 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135330280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).