N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide

C42H47F3N6O5 — CID 141473668

About N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide

N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide (PubChem CID 141473668) has the molecular formula C42H47F3N6O5 and a molecular weight of 772.87 g/mol. Its IUPAC name is N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide
• PubChem CID: 141473668
• Molecular Formula: C42H47F3N6O5
• Molecular Weight: 772.87 g/mol
• Exact Mass: 772.36
• IUPAC Name: N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide
• SMILES: COc1cc2nccc(Oc3cccc(N4CCN(c5ccc(N6CCC(NC(=O)CCC7CCCCN7C)CC6)c(C(F)(F)F)c5)C4=C=O)c3)c2cc1OC
• InChI: InChI=1S/C42H47F3N6O5/c1-48-18-5-4-7-29(48)11-13-40(53)47-28-15-19-49(20-16-28)36-12-10-31(24-34(36)42(43,44)45)51-22-21-50(41(51)27-52)30-8-6-9-32(23-30)56-37-14-17-46-35-26-39(55-3)38(54-2)25-33(35)37/h6,8-10,12,14,17,23-26,28-29H,4-5,7,11,13,15-16,18-22H2,1-3H3,(H,47,53)
• InChIKey: KTPCXSRRRBDFBN-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 99.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.87
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide?

The IUPAC name of N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide (CID 141473668) is N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide.

What is the SMILES notation for N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide?

The canonical SMILES for N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide is COc1cc2nccc(Oc3cccc(N4CCN(c5ccc(N6CCC(NC(=O)CCC7CCCCN7C)CC6)c(C(F)(F)F)c5)C4=C=O)c3)c2cc1OC.

What is the InChIKey of N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide?

The InChIKey is KTPCXSRRRBDFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F3N6O5/c1-48-18-5-4-7-29(48)11-13-40(53)47-28-15-19-49(20-16-28)36-12-10-31(24-34(36)42(43,44)45)51-22-21-50(41(51)27-52)30-8-6-9-32(23-30)56-37-14-17-46-35-26-39(55-3)38(54-2)25-33(35)37/h6,8-10,12,14,17,23-26,28-29H,4-5,7,11,13,15-16,18-22H2,1-3H3,(H,47,53).

What are the key properties of N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide?

N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide has a molecular weight of 772.87 g/mol, XLogP of 7.41, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide is sourced from PubChem (CID 141473668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).