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

C42H38ClF3N2O4 — CID 138601584

IUPAC4-[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
SMILESCC(=O)c1ccc2c(n1)CCCC2N(CCc1ccc(C(=O)O)cc1)CCc1ccccc1OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C42H38ClF3N2O4/c1-27(49)37-20-19-35-38(47-37)6-4-7-39(35)48(23-21-28-9-11-31(12-10-28)41(50)51)24-22-30-5-2-3-8-40(30)52-26-33-14-13-32(25-36(33)43)29-15-17-34(18-16-29)42(44,45)46/h2-3,5,8-20,25,39H,4,6-7,21-24,26H2,1H3,(H,50,51)
InChIKeyNJEWZWCRIBWVGA-UHFFFAOYSA-N
MW727.22 g/mol
LogP10.07
Rot. Bonds13

About 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

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 (PubChem CID 138601584) has the molecular formula C42H38ClF3N2O4 and a molecular weight of 727.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID138601584
Molecular FormulaC42H38ClF3N2O4
Molecular Weight727.22 g/mol
Exact Mass726.25
IUPAC Name4-[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
SMILESCC(=O)c1ccc2c(n1)CCCC2N(CCc1ccc(C(=O)O)cc1)CCc1ccccc1OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C42H38ClF3N2O4/c1-27(49)37-20-19-35-38(47-37)6-4-7-39(35)48(23-21-28-9-11-31(12-10-28)41(50)51)24-22-30-5-2-3-8-40(30)52-26-33-14-13-32(25-36(33)43)29-15-17-34(18-16-29)42(44,45)46/h2-3,5,8-20,25,39H,4,6-7,21-24,26H2,1H3,(H,50,51)
InChIKeyNJEWZWCRIBWVGA-UHFFFAOYSA-N
XLogP10.07
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.22
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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 (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
ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
CID 86709815
5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid
CID 73058305
(5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid
CID 171469787
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
4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid
CID 175851080
4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 10188686
5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 118040726
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
tert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate
CID 130404939
methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate
CID 118040582

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1ccc2c(n1)CCCC2N(CCc1ccc(C(=O)O)cc1)CCc1ccccc1OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is NJEWZWCRIBWVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38ClF3N2O4/c1-27(49)37-20-19-35-38(47-37)6-4-7-39(35)48(23-21-28-9-11-31(12-10-28)41(50)51)24-22-30-5-2-3-8-40(30)52-26-33-14-13-32(25-36(33)43)29-15-17-34(18-16-29)42(44,45)46/h2-3,5,8-20,25,39H,4,6-7,21-24,26H2,1H3,(H,50,51).
What are the key properties of 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?
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 has a molecular weight of 727.22 g/mol, XLogP of 10.07, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138601584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).