N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide

C35H34F3N5O5 — CID 126738306

About N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide

N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide (PubChem CID 126738306) has the molecular formula C35H34F3N5O5 and a molecular weight of 661.68 g/mol. Its IUPAC name is N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide
• PubChem CID: 126738306
• Molecular Formula: C35H34F3N5O5
• Molecular Weight: 661.68 g/mol
• Exact Mass: 661.25
• IUPAC Name: N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCN(c2ccc(N3CCN(c4cccc(Oc5ccnc6cc(OC)c(OC)cc56)c4)C3=O)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C35H34F3N5O5/c1-4-33(44)40-22-11-14-41(15-12-22)29-9-8-24(19-27(29)35(36,37)38)43-17-16-42(34(43)45)23-6-5-7-25(18-23)48-30-10-13-39-28-21-32(47-3)31(46-2)20-26(28)30/h4-10,13,18-22H,1,11-12,14-17H2,2-3H3,(H,40,44)
• InChIKey: BRGGMJZHDDGZRJ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.68
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide?

The IUPAC name of N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide (CID 126738306) is N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide?

The canonical SMILES for N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(c2ccc(N3CCN(c4cccc(Oc5ccnc6cc(OC)c(OC)cc56)c4)C3=O)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide?

The InChIKey is BRGGMJZHDDGZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O5/c1-4-33(44)40-22-11-14-41(15-12-22)29-9-8-24(19-27(29)35(36,37)38)43-17-16-42(34(43)45)23-6-5-7-25(18-23)48-30-10-13-39-28-21-32(47-3)31(46-2)20-26(28)30/h4-10,13,18-22H,1,11-12,14-17H2,2-3H3,(H,40,44).

What are the key properties of N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide?

N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 661.68 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 126738306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).