propyl (2R,4S)-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 11955403

IUPACpropyl (2R,4S)-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(cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C)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/t17-,24+/m1/s1
InChIKeyJHBDWMZLGUUOLW-OSPHWJPCSA-N
MW586.57 g/mol
LogP8.06
Rot. Bonds5

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

propyl (2R,4S)-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 11955403) has the molecular formula C29H32F6N2O4 and a molecular weight of 586.57 g/mol. Its IUPAC name is propyl (2R,4S)-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 (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate
PubChem CID11955403
Molecular FormulaC29H32F6N2O4
Molecular Weight586.57 g/mol
Exact Mass586.23
IUPAC Namepropyl (2R,4S)-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(cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C)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/t17-,24+/m1/s1
InChIKeyJHBDWMZLGUUOLW-OSPHWJPCSA-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 (2R,4S)-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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Frequently Asked Questions

What is the IUPAC name of propyl (2R,4S)-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 (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate (CID 11955403) is propyl (2R,4S)-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 (2R,4S)-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 (2R,4S)-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(cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C)CCCC3.
What is the InChIKey of propyl (2R,4S)-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-OSPHWJPCSA-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/t17-,24+/m1/s1.
What are the key properties of propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate?
propyl (2R,4S)-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 (2R,4S)-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 11955403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).