1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

C28H25ClF3N5O2 — CID 145480924

About 1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 145480924) has the molecular formula C28H25ClF3N5O2 and a molecular weight of 555.99 g/mol. Its IUPAC name is 1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
• PubChem CID: 145480924
• Molecular Formula: C28H25ClF3N5O2
• Molecular Weight: 555.99 g/mol
• Exact Mass: 555.16
• IUPAC Name: 1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
• SMILES: CC/N=C(/C=C\N)c1cc(C)nc2c(OCc3c(Cl)ccnc3Cn3cccc(C(F)(F)F)c3=O)cccc12
• InChI: InChI=1S/C28H25ClF3N5O2/c1-3-34-23(9-11-33)19-14-17(2)36-26-18(19)6-4-8-25(26)39-16-20-22(29)10-12-35-24(20)15-37-13-5-7-21(27(37)38)28(30,31)32/h4-14H,3,15-16,33H2,1-2H3/b11-9-,34-23-
• InChIKey: XLQDZOAZWIXRRR-IJEJSJPMSA-N
• XLogP: 5.68
• TPSA: 95.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.99
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 145480924) is 1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is CC/N=C(/C=C\N)c1cc(C)nc2c(OCc3c(Cl)ccnc3Cn3cccc(C(F)(F)F)c3=O)cccc12.

What is the InChIKey of 1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The InChIKey is XLQDZOAZWIXRRR-IJEJSJPMSA-N. The full InChI is InChI=1S/C28H25ClF3N5O2/c1-3-34-23(9-11-33)19-14-17(2)36-26-18(19)6-4-8-25(26)39-16-20-22(29)10-12-35-24(20)15-37-13-5-7-21(27(37)38)28(30,31)32/h4-14H,3,15-16,33H2,1-2H3/b11-9-,34-23-.

What are the key properties of 1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 555.99 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 145480924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).