5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one

C31H28ClF4N3O4 — CID 118904358

About 5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one

5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one (PubChem CID 118904358) has the molecular formula C31H28ClF4N3O4 and a molecular weight of 618.03 g/mol. Its IUPAC name is 5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
• PubChem CID: 118904358
• Molecular Formula: C31H28ClF4N3O4
• Molecular Weight: 618.03 g/mol
• Exact Mass: 617.17
• IUPAC Name: 5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
• SMILES: COc1ccc(CN2C(=O)CCc3c(OCC4(N=C=O)CCN(c5ccc(C(F)(F)F)cc5Cl)CC4)ccc(F)c32)cc1
• InChI: InChI=1S/C31H28ClF4N3O4/c1-42-22-5-2-20(3-6-22)17-39-28(41)11-7-23-27(10-8-25(33)29(23)39)43-18-30(37-19-40)12-14-38(15-13-30)26-9-4-21(16-24(26)32)31(34,35)36/h2-6,8-10,16H,7,11-15,17-18H2,1H3
• InChIKey: QFCKUDJPBMQNIM-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.03
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?

The IUPAC name of 5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one (CID 118904358) is 5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?

The canonical SMILES for 5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one is COc1ccc(CN2C(=O)CCc3c(OCC4(N=C=O)CCN(c5ccc(C(F)(F)F)cc5Cl)CC4)ccc(F)c32)cc1.

What is the InChIKey of 5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?

The InChIKey is QFCKUDJPBMQNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF4N3O4/c1-42-22-5-2-20(3-6-22)17-39-28(41)11-7-23-27(10-8-25(33)29(23)39)43-18-30(37-19-40)12-14-38(15-13-30)26-9-4-21(16-24(26)32)31(34,35)36/h2-6,8-10,16H,7,11-15,17-18H2,1H3.

What are the key properties of 5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?

5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one has a molecular weight of 618.03 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 118904358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).