ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C29H34F6N2O7 — CID 54067367

IUPACethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(COCCOC)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
InChIInChI=1S/C29H34F6N2O7/c1-6-44-27(39)37-17(2)9-23(22-12-19(16-43-8-7-40-3)25(41-4)14-24(22)37)36(26(38)42-5)15-18-10-20(28(30,31)32)13-21(11-18)29(33,34)35/h10-14,17,23H,6-9,15-16H2,1-5H3/t17-,23+/m1/s1
InChIKeyMDYMTUCQIRPUOZ-HXOBKFHXSA-N
MW636.59 g/mol
LogP6.96
Rot. Bonds10

About ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54067367) has the molecular formula C29H34F6N2O7 and a molecular weight of 636.59 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID54067367
Molecular FormulaC29H34F6N2O7
Molecular Weight636.59 g/mol
Exact Mass636.23
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(COCCOC)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
InChIInChI=1S/C29H34F6N2O7/c1-6-44-27(39)37-17(2)9-23(22-12-19(16-43-8-7-40-3)25(41-4)14-24(22)37)36(26(38)42-5)15-18-10-20(28(30,31)32)13-21(11-18)29(33,34)35/h10-14,17,23H,6-9,15-16H2,1-5H3/t17-,23+/m1/s1
InChIKeyMDYMTUCQIRPUOZ-HXOBKFHXSA-N
XLogP6.96
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.59
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54067367) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(COCCOC)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C.
What is the InChIKey of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is MDYMTUCQIRPUOZ-HXOBKFHXSA-N. The full InChI is InChI=1S/C29H34F6N2O7/c1-6-44-27(39)37-17(2)9-23(22-12-19(16-43-8-7-40-3)25(41-4)14-24(22)37)36(26(38)42-5)15-18-10-20(28(30,31)32)13-21(11-18)29(33,34)35/h10-14,17,23H,6-9,15-16H2,1-5H3/t17-,23+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 636.59 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54067367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).