N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexanecarboxamide

C35H47N3O2 — CID 155119951

About N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexanecarboxamide

N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexanecarboxamide (PubChem CID 155119951) has the molecular formula C35H47N3O2 and a molecular weight of 541.78 g/mol. Its IUPAC name is N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexanecarboxamide
• PubChem CID: 155119951
• Molecular Formula: C35H47N3O2
• Molecular Weight: 541.78 g/mol
• Exact Mass: 541.37
• IUPAC Name: N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexanecarboxamide
• SMILES: C=C(/C=C\C(OC)=C(C)C)C1CCC(CN(C(=O)C2CCCCC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1
• InChI: InChI=1S/C35H47N3O2/c1-25(2)34(40-4)20-13-26(3)28-16-14-27(15-17-28)23-37(35(39)29-9-6-5-7-10-29)33-12-8-11-30(21-33)31-22-36-38(24-31)32-18-19-32/h8,11-13,20-22,24,27-29,32H,3,5-7,9-10,14-19,23H2,1-2,4H3/b20-13-
• InChIKey: VAJIXAVAWROPRN-MOSHPQCFSA-N
• XLogP: 8.66
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.78
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexanecarboxamide?

The IUPAC name of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexanecarboxamide (CID 155119951) is N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexanecarboxamide is C=C(/C=C\C(OC)=C(C)C)C1CCC(CN(C(=O)C2CCCCC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1.

What is the InChIKey of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexanecarboxamide?

The InChIKey is VAJIXAVAWROPRN-MOSHPQCFSA-N. The full InChI is InChI=1S/C35H47N3O2/c1-25(2)34(40-4)20-13-26(3)28-16-14-27(15-17-28)23-37(35(39)29-9-6-5-7-10-29)33-12-8-11-30(21-33)31-22-36-38(24-31)32-18-19-32/h8,11-13,20-22,24,27-29,32H,3,5-7,9-10,14-19,23H2,1-2,4H3/b20-13-.

What are the key properties of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexanecarboxamide?

N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexanecarboxamide has a molecular weight of 541.78 g/mol, XLogP of 8.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 155119951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).