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

C29H34F6N2O6 — CID 57277784

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCCCOc1cc2c(cc1OC)N(C(=O)OCC)C(C)CC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C29H34F6N2O6/c1-6-8-9-43-25-14-21-22(10-17(3)37(27(39)42-7-2)23(21)15-24(25)40-4)36(26(38)41-5)16-18-11-19(28(30,31)32)13-20(12-18)29(33,34)35/h11-15,17,22H,6-10,16H2,1-5H3
InChIKeyPWGLQHIIKLEFIT-UHFFFAOYSA-N
MW620.59 g/mol
LogP7.98
Rot. Bonds9

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

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 57277784) has the molecular formula C29H34F6N2O6 and a molecular weight of 620.59 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID57277784
Molecular FormulaC29H34F6N2O6
Molecular Weight620.59 g/mol
Exact Mass620.23
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCCCOc1cc2c(cc1OC)N(C(=O)OCC)C(C)CC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C29H34F6N2O6/c1-6-8-9-43-25-14-21-22(10-17(3)37(27(39)42-7-2)23(21)15-24(25)40-4)36(26(38)41-5)16-18-11-19(28(30,31)32)13-20(12-18)29(33,34)35/h11-15,17,22H,6-10,16H2,1-5H3
InChIKeyPWGLQHIIKLEFIT-UHFFFAOYSA-N
XLogP7.98
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.59
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 57277784) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCCCOc1cc2c(cc1OC)N(C(=O)OCC)C(C)CC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is PWGLQHIIKLEFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6N2O6/c1-6-8-9-43-25-14-21-22(10-17(3)37(27(39)42-7-2)23(21)15-24(25)40-4)36(26(38)41-5)16-18-11-19(28(30,31)32)13-20(12-18)29(33,34)35/h11-15,17,22H,6-10,16H2,1-5H3.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 620.59 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 57277784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).