ethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate

C31H34F4N2O2 — CID 59369323

IUPACethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2cccc3c2CCCN3CCc2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C31H34F4N2O2/c1-3-39-30(38)16-12-23-11-15-26(20-28(23)32)36(2)21-24-6-4-8-29-27(24)7-5-18-37(29)19-17-22-9-13-25(14-10-22)31(33,34)35/h4,6,8-11,13-15,20H,3,5,7,12,16-19,21H2,1-2H3
InChIKeyNGODMVOLYKDPOV-UHFFFAOYSA-N
MW542.62 g/mol
LogP6.97
Rot. Bonds10

About ethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate

ethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate (PubChem CID 59369323) has the molecular formula C31H34F4N2O2 and a molecular weight of 542.62 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate
PubChem CID59369323
Molecular FormulaC31H34F4N2O2
Molecular Weight542.62 g/mol
Exact Mass542.26
IUPAC Nameethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2cccc3c2CCCN3CCc2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C31H34F4N2O2/c1-3-39-30(38)16-12-23-11-15-26(20-28(23)32)36(2)21-24-6-4-8-29-27(24)7-5-18-37(29)19-17-22-9-13-25(14-10-22)31(33,34)35/h4,6,8-11,13-15,20H,3,5,7,12,16-19,21H2,1-2H3
InChIKeyNGODMVOLYKDPOV-UHFFFAOYSA-N
XLogP6.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[2-fluoro-4-[methyl-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-8-yl]methyl]amino]phenyl]propanoate
CID 59369052
ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate
CID 59369236
ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate
CID 59368702
tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59368795
ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59368977
ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368832
ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate
CID 59368627
ethyl 3-[2-fluoro-4-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate
CID 59368682
ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59368657
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]phenyl]propanoate
CID 59368643
ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59369320
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368605

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate (CID 59369323) is ethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate is CCOC(=O)CCc1ccc(N(C)Cc2cccc3c2CCCN3CCc2ccc(C(F)(F)F)cc2)cc1F.
What is the InChIKey of ethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate?
The InChIKey is NGODMVOLYKDPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4N2O2/c1-3-39-30(38)16-12-23-11-15-26(20-28(23)32)36(2)21-24-6-4-8-29-27(24)7-5-18-37(29)19-17-22-9-13-25(14-10-22)31(33,34)35/h4,6,8-11,13-15,20H,3,5,7,12,16-19,21H2,1-2H3.
What are the key properties of ethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate has a molecular weight of 542.62 g/mol, XLogP of 6.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate is sourced from PubChem (CID 59369323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).