methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2R,4S)-1-[ethoxy(hydroxy)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate

C26H27F9N2O4 — CID 139417310

About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2R,4S)-1-[ethoxy(hydroxy)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2R,4S)-1-[ethoxy(hydroxy)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 139417310) has the molecular formula C26H27F9N2O4 and a molecular weight of 602.49 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2R,4S)-1-[ethoxy(hydroxy)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2R,4S)-1-[ethoxy(hydroxy)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
• PubChem CID: 139417310
• Molecular Formula: C26H27F9N2O4
• Molecular Weight: 602.49 g/mol
• Exact Mass: 602.18
• IUPAC Name: methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2R,4S)-1-[ethoxy(hydroxy)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
• SMILES: CCOC(O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC
• InChI: InChI=1S/C26H27F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21,23,39H,4-5,12-13H2,1-3H3/t18-,21+,23?/m1/s1
• InChIKey: PNRCKXUOSSBWJN-PEKHJPOJSA-N
• XLogP: 7.35
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.49
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2R,4S)-1-[ethoxy(hydroxy)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2R,4S)-1-[ethoxy(hydroxy)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 139417310) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2R,4S)-1-[ethoxy(hydroxy)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate.

What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2R,4S)-1-[ethoxy(hydroxy)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2R,4S)-1-[ethoxy(hydroxy)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate is CCOC(O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC.

What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2R,4S)-1-[ethoxy(hydroxy)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The InChIKey is PNRCKXUOSSBWJN-PEKHJPOJSA-N. The full InChI is InChI=1S/C26H27F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21,23,39H,4-5,12-13H2,1-3H3/t18-,21+,23?/m1/s1.

What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2R,4S)-1-[ethoxy(hydroxy)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate?

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2R,4S)-1-[ethoxy(hydroxy)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 602.49 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 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-[(2R,4S)-1-[ethoxy(hydroxy)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 139417310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).