tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C26H26Cl2F6N2O4 — CID 54291223

IUPACtert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)OC(C)(C)C)c2c1ccc(Cl)c2Cl
InChIInChI=1S/C26H26Cl2F6N2O4/c1-13-8-19(17-6-7-18(27)20(28)21(17)36(13)23(38)40-24(2,3)4)35(22(37)39-5)12-14-9-15(25(29,30)31)11-16(10-14)26(32,33)34/h6-7,9-11,13,19H,8,12H2,1-5H3/t13-,19+/m1/s1
InChIKeyRXQJRMOYGDJSDW-YJYMSZOUSA-N
MW615.40 g/mol
LogP8.87
Rot. Bonds3

About tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54291223) has the molecular formula C26H26Cl2F6N2O4 and a molecular weight of 615.40 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID54291223
Molecular FormulaC26H26Cl2F6N2O4
Molecular Weight615.40 g/mol
Exact Mass614.12
IUPAC Nametert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)OC(C)(C)C)c2c1ccc(Cl)c2Cl
InChIInChI=1S/C26H26Cl2F6N2O4/c1-13-8-19(17-6-7-18(27)20(28)21(17)36(13)23(38)40-24(2,3)4)35(22(37)39-5)12-14-9-15(25(29,30)31)11-16(10-14)26(32,33)34/h6-7,9-11,13,19H,8,12H2,1-5H3/t13-,19+/m1/s1
InChIKeyRXQJRMOYGDJSDW-YJYMSZOUSA-N
XLogP8.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.40
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54457274
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57283875
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
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid
CID 21338746
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 (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 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methyl-6,7-dihydro-5H-furo[3,2-g]quinoline-8-carboxylate
CID 10482876
methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
CID 54007344
ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86756033
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 86636085
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57277784
ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142649808

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54291223) is tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)OC(C)(C)C)c2c1ccc(Cl)c2Cl.
What is the InChIKey of tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is RXQJRMOYGDJSDW-YJYMSZOUSA-N. The full InChI is InChI=1S/C26H26Cl2F6N2O4/c1-13-8-19(17-6-7-18(27)20(28)21(17)36(13)23(38)40-24(2,3)4)35(22(37)39-5)12-14-9-15(25(29,30)31)11-16(10-14)26(32,33)34/h6-7,9-11,13,19H,8,12H2,1-5H3/t13-,19+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 615.40 g/mol, XLogP of 8.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54291223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).