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

C35H35ClF4N2O3 — CID 157438395

IUPACethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-5-fluorophenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate;methane
SMILESC.CCOC(=O)c1ccc2c(n1)CCCC2NCCc1cc(F)ccc1OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C34H31ClF4N2O3.CH4/c1-2-43-33(42)31-14-13-27-29(4-3-5-30(27)41-31)40-17-16-23-18-26(36)12-15-32(23)44-20-24-7-6-22(19-28(24)35)21-8-10-25(11-9-21)34(37,38)39;/h6-15,18-19,29,40H,2-5,16-17,20H2,1H3;1H4
InChIKeyBRJJSOADKMEIDC-UHFFFAOYSA-N
MW643.12 g/mol
LogP9.16
Rot. Bonds10

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

ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-5-fluorophenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate;methane (PubChem CID 157438395) has the molecular formula C35H35ClF4N2O3 and a molecular weight of 643.12 g/mol. Its IUPAC name is ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-5-fluorophenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate;methane.

Molecular Properties

Compound Nameethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-5-fluorophenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate;methane
PubChem CID157438395
Molecular FormulaC35H35ClF4N2O3
Molecular Weight643.12 g/mol
Exact Mass642.23
IUPAC Nameethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-5-fluorophenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate;methane
SMILESC.CCOC(=O)c1ccc2c(n1)CCCC2NCCc1cc(F)ccc1OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C34H31ClF4N2O3.CH4/c1-2-43-33(42)31-14-13-27-29(4-3-5-30(27)41-31)40-17-16-23-18-26(36)12-15-32(23)44-20-24-7-6-22(19-28(24)35)21-8-10-25(11-9-21)34(37,38)39;/h6-15,18-19,29,40H,2-5,16-17,20H2,1H3;1H4
InChIKeyBRJJSOADKMEIDC-UHFFFAOYSA-N
XLogP9.16
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.12
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
CID 86709815
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
sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate
CID 87629367
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
ethyl 6-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 59384265
ethyl 2-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786330
ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786399
ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786334

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-5-fluorophenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate;methane?
The IUPAC name of 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) is ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-5-fluorophenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate;methane.
What is the SMILES notation for ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-5-fluorophenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate;methane?
The canonical SMILES for ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-5-fluorophenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate;methane is C.CCOC(=O)c1ccc2c(n1)CCCC2NCCc1cc(F)ccc1OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl.
What is the InChIKey of ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-5-fluorophenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate;methane?
The InChIKey is BRJJSOADKMEIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF4N2O3.CH4/c1-2-43-33(42)31-14-13-27-29(4-3-5-30(27)41-31)40-17-16-23-18-26(36)12-15-32(23)44-20-24-7-6-22(19-28(24)35)21-8-10-25(11-9-21)34(37,38)39;/h6-15,18-19,29,40H,2-5,16-17,20H2,1H3;1H4.
What are the key properties of ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-5-fluorophenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate;methane?
ethyl 5-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-5-fluorophenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate;methane has a molecular weight of 643.12 g/mol, XLogP of 9.16, 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]-5-fluorophenyl]ethylamino]-5,6,7,8-tetrahydroquinoline-2-carboxylate;methane is sourced from PubChem (CID 157438395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).