methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2-ethylbutyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate

C29H36F6N2O4 — CID 10211351

About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2-ethylbutyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2-ethylbutyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 10211351) has the molecular formula C29H36F6N2O4 and a molecular weight of 590.61 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2-ethylbutyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2-ethylbutyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
• PubChem CID: 10211351
• Molecular Formula: C29H36F6N2O4
• Molecular Weight: 590.61 g/mol
• Exact Mass: 590.26
• IUPAC Name: methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2-ethylbutyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
• SMILES: CCC(CC)CN1c2cc(OC)c(OC)cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C
• InChI: InChI=1S/C29H36F6N2O4/c1-7-18(8-2)15-36-17(3)9-23(22-13-25(39-4)26(40-5)14-24(22)36)37(27(38)41-6)16-19-10-20(28(30,31)32)12-21(11-19)29(33,34)35/h10-14,17-18,23H,7-9,15-16H2,1-6H3
• InChIKey: JQLFZGZUAOPCGL-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.61
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2-ethylbutyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2-ethylbutyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 10211351) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2-ethylbutyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate.

What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2-ethylbutyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2-ethylbutyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate is CCC(CC)CN1c2cc(OC)c(OC)cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C.

What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2-ethylbutyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The InChIKey is JQLFZGZUAOPCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F6N2O4/c1-7-18(8-2)15-36-17(3)9-23(22-13-25(39-4)26(40-5)14-24(22)36)37(27(38)41-6)16-19-10-20(28(30,31)32)12-21(11-19)29(33,34)35/h10-14,17-18,23H,7-9,15-16H2,1-6H3.

What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2-ethylbutyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2-ethylbutyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 590.61 g/mol, XLogP of 8.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2-ethylbutyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 10211351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).