propyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate

C29H32F6N2O4 — CID 10054069

IUPACpropyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate
SMILESCCCOC(=O)N1c2cc3c(cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C)CCCC3
InChIInChI=1S/C29H32F6N2O4/c1-4-9-41-27(39)37-17(2)10-24(23-13-19-7-5-6-8-20(19)14-25(23)37)36(26(38)40-3)16-18-11-21(28(30,31)32)15-22(12-18)29(33,34)35/h11-15,17,24H,4-10,16H2,1-3H3
InChIKeyJHBDWMZLGUUOLW-UHFFFAOYSA-N
MW586.57 g/mol
LogP8.06
Rot. Bonds5

About propyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate

propyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate (PubChem CID 10054069) has the molecular formula C29H32F6N2O4 and a molecular weight of 586.57 g/mol. Its IUPAC name is propyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate
PubChem CID10054069
Molecular FormulaC29H32F6N2O4
Molecular Weight586.57 g/mol
Exact Mass586.23
IUPAC Namepropyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate
SMILESCCCOC(=O)N1c2cc3c(cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C)CCCC3
InChIInChI=1S/C29H32F6N2O4/c1-4-9-41-27(39)37-17(2)10-24(23-13-19-7-5-6-8-20(19)14-25(23)37)36(26(38)40-3)16-18-11-21(28(30,31)32)15-22(12-18)29(33,34)35/h11-15,17,24H,4-10,16H2,1-3H3
InChIKeyJHBDWMZLGUUOLW-UHFFFAOYSA-N
XLogP8.06
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.57
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate with MolForge

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Related Compounds

Torcetrapib
CID 159325
CP-532623
CID 10145345
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9851652
ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10031215
CP 524515, >=98% (Hplc)
CID 10211106
ethyl (2R)-2-(4-methylphenyl)-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
CID 102220943
ethyl (2R,4S)-4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9807657
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9808500
propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-formylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9808721
propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9809379
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9809380
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopentyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9809769

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate?
The IUPAC name of propyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate (CID 10054069) is propyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate.
What is the SMILES notation for propyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate?
The canonical SMILES for propyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate is CCCOC(=O)N1c2cc3c(cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C)CCCC3.
What is the InChIKey of propyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate?
The InChIKey is JHBDWMZLGUUOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N2O4/c1-4-9-41-27(39)37-17(2)10-24(23-13-19-7-5-6-8-20(19)14-25(23)37)36(26(38)40-3)16-18-11-21(28(30,31)32)15-22(12-18)29(33,34)35/h11-15,17,24H,4-10,16H2,1-3H3.
What are the key properties of propyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate?
propyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate has a molecular weight of 586.57 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate is sourced from PubChem (CID 10054069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).