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

C26H26F8N2O4 — CID 57300733

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-bis(fluoromethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(CF)c(CF)cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C
InChIInChI=1S/C26H26F8N2O4/c1-4-40-24(38)36-14(2)5-21(20-8-16(11-27)17(12-28)9-22(20)36)35(23(37)39-3)13-15-6-18(25(29,30)31)10-19(7-15)26(32,33)34/h6-10,14,21H,4-5,11-13H2,1-3H3
InChIKeyQLGPVGLGLLLVMD-UHFFFAOYSA-N
MW582.49 g/mol
LogP7.73
Rot. Bonds6

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

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-bis(fluoromethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 57300733) has the molecular formula C26H26F8N2O4 and a molecular weight of 582.49 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-bis(fluoromethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-bis(fluoromethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID57300733
Molecular FormulaC26H26F8N2O4
Molecular Weight582.49 g/mol
Exact Mass582.18
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-bis(fluoromethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(CF)c(CF)cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C
InChIInChI=1S/C26H26F8N2O4/c1-4-40-24(38)36-14(2)5-21(20-8-16(11-27)17(12-28)9-22(20)36)35(23(37)39-3)13-15-6-18(25(29,30)31)10-19(7-15)26(32,33)34/h6-10,14,21H,4-5,11-13H2,1-3H3
InChIKeyQLGPVGLGLLLVMD-UHFFFAOYSA-N
XLogP7.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.49
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-bis(fluoromethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-bis(fluoromethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 57300733) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-bis(fluoromethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-bis(fluoromethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-bis(fluoromethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(CF)c(CF)cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-bis(fluoromethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is QLGPVGLGLLLVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F8N2O4/c1-4-40-24(38)36-14(2)5-21(20-8-16(11-27)17(12-28)9-22(20)36)35(23(37)39-3)13-15-6-18(25(29,30)31)10-19(7-15)26(32,33)34/h6-10,14,21H,4-5,11-13H2,1-3H3.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-bis(fluoromethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-bis(fluoromethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 582.49 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-bis(fluoromethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 57300733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).