N-[[4-[(3Z,5Z)-6-chloro-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide

C34H44ClN3O3 — CID 146550060

About N-[[4-[(3Z,5Z)-6-chloro-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide

N-[[4-[(3Z,5Z)-6-chloro-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 146550060) has the molecular formula C34H44ClN3O3 and a molecular weight of 578.20 g/mol. Its IUPAC name is N-[[4-[(3Z,5Z)-6-chloro-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(3Z,5Z)-6-chloro-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide
• PubChem CID: 146550060
• Molecular Formula: C34H44ClN3O3
• Molecular Weight: 578.20 g/mol
• Exact Mass: 577.31
• IUPAC Name: N-[[4-[(3Z,5Z)-6-chloro-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide
• SMILES: C=C(/C=C\C(OC)=C(/C)Cl)C1CCC(CN(C(=O)C2CCC(O)CC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1
• InChI: InChI=1S/C34H44ClN3O3/c1-23(7-18-33(41-3)24(2)35)26-10-8-25(9-11-26)21-37(34(40)27-12-16-32(39)17-13-27)31-6-4-5-28(19-31)29-20-36-38(22-29)30-14-15-30/h4-7,18-20,22,25-27,30,32,39H,1,8-17,21H2,2-3H3/b18-7-,33-24-
• InChIKey: DFMYFCMTOBBGAD-MXNAQKJMSA-N
• XLogP: 7.80
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.20
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[4-[(3Z,5Z)-6-chloro-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?

The IUPAC name of N-[[4-[(3Z,5Z)-6-chloro-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide (CID 146550060) is N-[[4-[(3Z,5Z)-6-chloro-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide.

What is the SMILES notation for N-[[4-[(3Z,5Z)-6-chloro-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?

The canonical SMILES for N-[[4-[(3Z,5Z)-6-chloro-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide is C=C(/C=C\C(OC)=C(/C)Cl)C1CCC(CN(C(=O)C2CCC(O)CC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1.

What is the InChIKey of N-[[4-[(3Z,5Z)-6-chloro-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?

The InChIKey is DFMYFCMTOBBGAD-MXNAQKJMSA-N. The full InChI is InChI=1S/C34H44ClN3O3/c1-23(7-18-33(41-3)24(2)35)26-10-8-25(9-11-26)21-37(34(40)27-12-16-32(39)17-13-27)31-6-4-5-28(19-31)29-20-36-38(22-29)30-14-15-30/h4-7,18-20,22,25-27,30,32,39H,1,8-17,21H2,2-3H3/b18-7-,33-24-.

What are the key properties of N-[[4-[(3Z,5Z)-6-chloro-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?

N-[[4-[(3Z,5Z)-6-chloro-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 578.20 g/mol, XLogP of 7.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(3Z,5Z)-6-chloro-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 146550060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).