2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C26H25F9N2O5 — CID 11758507

IUPAC2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(C(F)(F)F)ccc2N1C(=O)OCCO
InChIInChI=1S/C26H25F9N2O5/c1-3-18-12-21(19-11-15(24(27,28)29)4-5-20(19)37(18)23(40)42-7-6-38)36(22(39)41-2)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h4-5,8-11,18,21,38H,3,6-7,12-13H2,1-2H3/t18-,21+/m1/s1
InChIKeyCISJAEWNKCDPLC-NQIIRXRSSA-N
MW616.48 g/mol
LogP7.17
Rot. Bonds6

About 2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 11758507) has the molecular formula C26H25F9N2O5 and a molecular weight of 616.48 g/mol. Its IUPAC name is 2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID11758507
Molecular FormulaC26H25F9N2O5
Molecular Weight616.48 g/mol
Exact Mass616.16
IUPAC Name2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(C(F)(F)F)ccc2N1C(=O)OCCO
InChIInChI=1S/C26H25F9N2O5/c1-3-18-12-21(19-11-15(24(27,28)29)4-5-20(19)37(18)23(40)42-7-6-38)36(22(39)41-2)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h4-5,8-11,18,21,38H,3,6-7,12-13H2,1-2H3/t18-,21+/m1/s1
InChIKeyCISJAEWNKCDPLC-NQIIRXRSSA-N
XLogP7.17
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.48
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 16755693
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(trideuteriomethoxycarbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 171035449
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10211106
1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87491940
1,1,2,2,2-pentadeuterioethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(trideuteriomethoxycarbonyl)amino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87490615
ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
CID 87924606
[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propyl carbonate
CID 87953379
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87953986
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
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 87491878
ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59172372
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 21132547

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of 2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 11758507) is 2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for 2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for 2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(C(F)(F)F)ccc2N1C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is CISJAEWNKCDPLC-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H25F9N2O5/c1-3-18-12-21(19-11-15(24(27,28)29)4-5-20(19)37(18)23(40)42-7-6-38)36(22(39)41-2)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h4-5,8-11,18,21,38H,3,6-7,12-13H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of 2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 616.48 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 11758507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).