N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]cyclohexanecarboxamide

C33H39N3O2 — CID 170095544

About N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]cyclohexanecarboxamide

N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]cyclohexanecarboxamide (PubChem CID 170095544) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]cyclohexanecarboxamide
• PubChem CID: 170095544
• Molecular Formula: C33H39N3O2
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.30
• IUPAC Name: N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]cyclohexanecarboxamide
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCCCC3)c3cccc(C#Cc4cn[nH]c4)c3)CC2)cc1C
• InChI: InChI=1S/C33H39N3O2/c1-24-19-30(17-18-32(24)38-2)28-15-13-26(14-16-28)23-36(33(37)29-8-4-3-5-9-29)31-10-6-7-25(20-31)11-12-27-21-34-35-22-27/h6-7,10,17-22,26,28-29H,3-5,8-9,13-16,23H2,1-2H3,(H,34,35)
• InChIKey: LMEKQQVCRJBAHM-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]cyclohexanecarboxamide?

The IUPAC name of N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]cyclohexanecarboxamide (CID 170095544) is N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]cyclohexanecarboxamide?

The canonical SMILES for N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]cyclohexanecarboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCCCC3)c3cccc(C#Cc4cn[nH]c4)c3)CC2)cc1C.

What is the InChIKey of N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]cyclohexanecarboxamide?

The InChIKey is LMEKQQVCRJBAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O2/c1-24-19-30(17-18-32(24)38-2)28-15-13-26(14-16-28)23-36(33(37)29-8-4-3-5-9-29)31-10-6-7-25(20-31)11-12-27-21-34-35-22-27/h6-7,10,17-22,26,28-29H,3-5,8-9,13-16,23H2,1-2H3,(H,34,35).

What are the key properties of N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]cyclohexanecarboxamide?

N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]cyclohexanecarboxamide has a molecular weight of 509.69 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 170095544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).