1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

C29H25ClF4N4O2 — CID 88952835

About 1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 88952835) has the molecular formula C29H25ClF4N4O2 and a molecular weight of 572.99 g/mol. Its IUPAC name is 1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
• PubChem CID: 88952835
• Molecular Formula: C29H25ClF4N4O2
• Molecular Weight: 572.99 g/mol
• Exact Mass: 572.16
• IUPAC Name: 1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
• SMILES: C=C/C(F)=C(/c1cc(C)nc2c(OCc3c(Cl)ccnc3Cn3cccc(C(F)(F)F)c3=O)cccc12)N(C)C
• InChI: InChI=1S/C29H25ClF4N4O2/c1-5-23(31)27(37(3)4)19-14-17(2)36-26-18(19)8-6-10-25(26)40-16-20-22(30)11-12-35-24(20)15-38-13-7-9-21(28(38)39)29(32,33)34/h5-14H,1,15-16H2,2-4H3/b27-23+
• InChIKey: NSGXSDUQCRQRLN-SLEBQGDGSA-N
• XLogP: 6.79
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.99
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 88952835) is 1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is C=C/C(F)=C(/c1cc(C)nc2c(OCc3c(Cl)ccnc3Cn3cccc(C(F)(F)F)c3=O)cccc12)N(C)C.

What is the InChIKey of 1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The InChIKey is NSGXSDUQCRQRLN-SLEBQGDGSA-N. The full InChI is InChI=1S/C29H25ClF4N4O2/c1-5-23(31)27(37(3)4)19-14-17(2)36-26-18(19)8-6-10-25(26)40-16-20-22(30)11-12-35-24(20)15-38-13-7-9-21(28(38)39)29(32,33)34/h5-14H,1,15-16H2,2-4H3/b27-23+.

What are the key properties of 1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 572.99 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 88952835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).