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

C29H32F6N2O6 — CID 57031121

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(3-ethoxy-3-oxopropyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)CCc1ccc2c(c1)C(N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC)CC(C)N2C(=O)OCC
InChIInChI=1S/C29H32F6N2O6/c1-5-42-25(38)10-8-18-7-9-23-22(14-18)24(11-17(3)37(23)27(40)43-6-2)36(26(39)41-4)16-19-12-20(28(30,31)32)15-21(13-19)29(33,34)35/h7,9,12-15,17,24H,5-6,8,10-11,16H2,1-4H3
InChIKeyJJVRZGXQRIPKHC-UHFFFAOYSA-N
MW618.57 g/mol
LogP7.28
Rot. Bonds8

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

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(3-ethoxy-3-oxopropyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 57031121) has the molecular formula C29H32F6N2O6 and a molecular weight of 618.57 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(3-ethoxy-3-oxopropyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(3-ethoxy-3-oxopropyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID57031121
Molecular FormulaC29H32F6N2O6
Molecular Weight618.57 g/mol
Exact Mass618.22
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(3-ethoxy-3-oxopropyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)CCc1ccc2c(c1)C(N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC)CC(C)N2C(=O)OCC
InChIInChI=1S/C29H32F6N2O6/c1-5-42-25(38)10-8-18-7-9-23-22(14-18)24(11-17(3)37(23)27(40)43-6-2)36(26(39)41-4)16-19-12-20(28(30,31)32)15-21(13-19)29(33,34)35/h7,9,12-15,17,24H,5-6,8,10-11,16H2,1-4H3
InChIKeyJJVRZGXQRIPKHC-UHFFFAOYSA-N
XLogP7.28
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.57
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-(3-ethoxy-3-oxopropyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(3-ethoxy-3-oxopropyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 57031121) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(3-ethoxy-3-oxopropyl)-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-(3-ethoxy-3-oxopropyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(3-ethoxy-3-oxopropyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)CCc1ccc2c(c1)C(N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC)CC(C)N2C(=O)OCC.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(3-ethoxy-3-oxopropyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is JJVRZGXQRIPKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N2O6/c1-5-42-25(38)10-8-18-7-9-23-22(14-18)24(11-17(3)37(23)27(40)43-6-2)36(26(39)41-4)16-19-12-20(28(30,31)32)15-21(13-19)29(33,34)35/h7,9,12-15,17,24H,5-6,8,10-11,16H2,1-4H3.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(3-ethoxy-3-oxopropyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(3-ethoxy-3-oxopropyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 618.57 g/mol, XLogP of 7.28, 8 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-(3-ethoxy-3-oxopropyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 57031121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).