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

C26H25F9N2O4 — CID 57283875

IUPACpropan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(C)N(C(=O)OC(C)C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C26H25F9N2O4/c1-13(2)41-23(39)37-14(3)7-20(19-6-5-16(11-21(19)37)24(27,28)29)36(22(38)40-4)12-15-8-17(25(30,31)32)10-18(9-15)26(33,34)35/h5-6,8-11,13-14,20H,7,12H2,1-4H3
InChIKeyHUOFZJSOUTZVGR-UHFFFAOYSA-N
MW600.48 g/mol
LogP8.20
Rot. Bonds4

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

propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 57283875) has the molecular formula C26H25F9N2O4 and a molecular weight of 600.48 g/mol. Its IUPAC name is propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID57283875
Molecular FormulaC26H25F9N2O4
Molecular Weight600.48 g/mol
Exact Mass600.17
IUPAC Namepropan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(C)N(C(=O)OC(C)C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C26H25F9N2O4/c1-13(2)41-23(39)37-14(3)7-20(19-6-5-16(11-21(19)37)24(27,28)29)36(22(38)40-4)12-15-8-17(25(30,31)32)10-18(9-15)26(33,34)35/h5-6,8-11,13-14,20H,7,12H2,1-4H3
InChIKeyHUOFZJSOUTZVGR-UHFFFAOYSA-N
XLogP8.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.48
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54093248
ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142649808
[(2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl] propan-2-yl carbonate
CID 87954004
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
propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10188742
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid
CID 21338746
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54188629
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57192310
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
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 90982772
ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57035881

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 57283875) is propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(C)N(C(=O)OC(C)C)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is HUOFZJSOUTZVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F9N2O4/c1-13(2)41-23(39)37-14(3)7-20(19-6-5-16(11-21(19)37)24(27,28)29)36(22(38)40-4)12-15-8-17(25(30,31)32)10-18(9-15)26(33,34)35/h5-6,8-11,13-14,20H,7,12H2,1-4H3.
What are the key properties of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 600.48 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 57283875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).