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

C24H24F6N2O5 — CID 87907862

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2C(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1C
InChIInChI=1S/C24H24F6N2O5/c1-5-37-22(34)32-12(2)6-17(16-10-19(35-3)20(36-4)11-18(16)32)21(33)31-15-8-13(23(25,26)27)7-14(9-15)24(28,29)30/h7-12,17H,5-6H2,1-4H3,(H,31,33)
InChIKeyOMCUZJNTFHCSSW-UHFFFAOYSA-N
MW534.45 g/mol
LogP6.22
Rot. Bonds5

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

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 87907862) has the molecular formula C24H24F6N2O5 and a molecular weight of 534.45 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID87907862
Molecular FormulaC24H24F6N2O5
Molecular Weight534.45 g/mol
Exact Mass534.16
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2C(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1C
InChIInChI=1S/C24H24F6N2O5/c1-5-37-22(34)32-12(2)6-17(16-10-19(35-3)20(36-4)11-18(16)32)21(33)31-15-8-13(23(25,26)27)7-14(9-15)24(28,29)30/h7-12,17H,5-6H2,1-4H3,(H,31,33)
InChIKeyOMCUZJNTFHCSSW-UHFFFAOYSA-N
XLogP6.22
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11203234
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 91378149
ethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 58656634
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54250439
ethyl (2R,4S)-4-amino-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 15480678
1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate
CID 12016966
ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57035881
ethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 90933478
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57277784
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-decoxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54346046
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54405514
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-[5-(dimethylamino)pentoxy]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54512380

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 87907862) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(OC)cc2C(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1C.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is OMCUZJNTFHCSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N2O5/c1-5-37-22(34)32-12(2)6-17(16-10-19(35-3)20(36-4)11-18(16)32)21(33)31-15-8-13(23(25,26)27)7-14(9-15)24(28,29)30/h7-12,17H,5-6H2,1-4H3,(H,31,33).
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 534.45 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 87907862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).