ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate

C34H32ClF3N2O3 — CID 86709815

IUPACethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
SMILESCCOC(=O)c1ccc2c(n1)CCCC2NCCc1ccccc1OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C34H32ClF3N2O3/c1-2-42-33(41)31-17-16-27-29(7-5-8-30(27)40-31)39-19-18-23-6-3-4-9-32(23)43-21-25-11-10-24(20-28(25)35)22-12-14-26(15-13-22)34(36,37)38/h3-4,6,9-17,20,29,39H,2,5,7-8,18-19,21H2,1H3
InChIKeyKHUWWZASAIOSLI-UHFFFAOYSA-N
MW609.09 g/mol
LogP8.39
Rot. Bonds10

About ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate

ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate (PubChem CID 86709815) has the molecular formula C34H32ClF3N2O3 and a molecular weight of 609.09 g/mol. Its IUPAC name is ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
PubChem CID86709815
Molecular FormulaC34H32ClF3N2O3
Molecular Weight609.09 g/mol
Exact Mass608.21
IUPAC Nameethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
SMILESCCOC(=O)c1ccc2c(n1)CCCC2NCCc1ccccc1OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C34H32ClF3N2O3/c1-2-42-33(41)31-17-16-27-29(7-5-8-30(27)40-31)39-19-18-23-6-3-4-9-32(23)43-21-25-11-10-24(20-28(25)35)22-12-14-26(15-13-22)34(36,37)38/h3-4,6,9-17,20,29,39H,2,5,7-8,18-19,21H2,1H3
InChIKeyKHUWWZASAIOSLI-UHFFFAOYSA-N
XLogP8.39
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.09
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-5-fluorophenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate;methane
CID 157438395
ethyl (5R)-5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
CID 175908730
4-[2-[(2-acetyl-5,6,7,8-tetrahydroquinolin-5-yl)-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]ethyl]benzoic acid
CID 138601584
sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
CID 168967495
ethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
CID 86709828
ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 87629236
ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786399
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
ethyl 2-methoxy-6-[4-(trifluoromethyl)phenyl]benzoate
CID 134627131
ethyl 5-chloro-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133097674
ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate
CID 67072458
ethyl 6-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 59384265

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?
The IUPAC name of ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate (CID 86709815) is ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate is CCOC(=O)c1ccc2c(n1)CCCC2NCCc1ccccc1OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl.
What is the InChIKey of ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?
The InChIKey is KHUWWZASAIOSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF3N2O3/c1-2-42-33(41)31-17-16-27-29(7-5-8-30(27)40-31)39-19-18-23-6-3-4-9-32(23)43-21-25-11-10-24(20-28(25)35)22-12-14-26(15-13-22)34(36,37)38/h3-4,6,9-17,20,29,39H,2,5,7-8,18-19,21H2,1H3.
What are the key properties of ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?
ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate has a molecular weight of 609.09 g/mol, XLogP of 8.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 86709815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).