ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C28H27F9N2O5 — CID 90982772

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C(F)(F)F)ccc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1OCC1CC1
InChIInChI=1S/C28H27F9N2O5/c1-3-43-25(41)39-22-11-17(26(29,30)31)6-7-20(22)21(12-23(39)44-14-15-4-5-15)38(24(40)42-2)13-16-8-18(27(32,33)34)10-19(9-16)28(35,36)37/h6-11,15,21,23H,3-5,12-14H2,1-2H3
InChIKeyNCYHWDGPPAKOBC-UHFFFAOYSA-N
MW642.52 g/mol
LogP8.17
Rot. Bonds7

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 90982772) has the molecular formula C28H27F9N2O5 and a molecular weight of 642.52 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID90982772
Molecular FormulaC28H27F9N2O5
Molecular Weight642.52 g/mol
Exact Mass642.18
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C(F)(F)F)ccc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1OCC1CC1
InChIInChI=1S/C28H27F9N2O5/c1-3-43-25(41)39-22-11-17(26(29,30)31)6-7-20(22)21(12-23(39)44-14-15-4-5-15)38(24(40)42-2)13-16-8-18(27(32,33)34)10-19(9-16)28(35,36)37/h6-11,15,21,23H,3-5,12-14H2,1-2H3
InChIKeyNCYHWDGPPAKOBC-UHFFFAOYSA-N
XLogP8.17
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.52
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142649808
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54562198
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87953986
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
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57283875
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 91378149
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(trideuteriomethoxycarbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 171035449
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54405514
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
ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57035881
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
ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methyl-6,7-dihydro-5H-furo[3,2-g]quinoline-8-carboxylate
CID 10482876

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 90982772) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(C(F)(F)F)ccc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1OCC1CC1.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is NCYHWDGPPAKOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F9N2O5/c1-3-43-25(41)39-22-11-17(26(29,30)31)6-7-20(22)21(12-23(39)44-14-15-4-5-15)38(24(40)42-2)13-16-8-18(27(32,33)34)10-19(9-16)28(35,36)37/h6-11,15,21,23H,3-5,12-14H2,1-2H3.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 642.52 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 90982772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).