N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C31H27ClF3N3O4 — CID 57081014

About N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 57081014) has the molecular formula C31H27ClF3N3O4 and a molecular weight of 598.02 g/mol. Its IUPAC name is N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 57081014
• Molecular Formula: C31H27ClF3N3O4
• Molecular Weight: 598.02 g/mol
• Exact Mass: 597.16
• IUPAC Name: N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: COc1c(N(C)C(=O)CNC(=O)C=Cc2ccc(C(F)(F)F)cc2)ccc(Cl)c1COc1cc2ccccc2nc1C
• InChI: InChI=1S/C31H27ClF3N3O4/c1-19-27(16-21-6-4-5-7-25(21)37-19)42-18-23-24(32)13-14-26(30(23)41-3)38(2)29(40)17-36-28(39)15-10-20-8-11-22(12-9-20)31(33,34)35/h4-16H,17-18H2,1-3H3,(H,36,39)
• InChIKey: LUGDIQVBVVZIGB-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.02
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 57081014) is N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is COc1c(N(C)C(=O)CNC(=O)C=Cc2ccc(C(F)(F)F)cc2)ccc(Cl)c1COc1cc2ccccc2nc1C.

What is the InChIKey of N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is LUGDIQVBVVZIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N3O4/c1-19-27(16-21-6-4-5-7-25(21)37-19)42-18-23-24(32)13-14-26(30(23)41-3)38(2)29(40)17-36-28(39)15-10-20-8-11-22(12-9-20)31(33,34)35/h4-16H,17-18H2,1-3H3,(H,36,39).

What are the key properties of N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 598.02 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 57081014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).