tert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate

C24H26ClF3N2O3 — CID 155433549

IUPACtert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(C(=O)NCc2cccc(C(F)(F)F)c2Cl)c2cccnc21
InChIInChI=1S/C24H26ClF3N2O3/c1-23(2,3)33-19(31)12-14-9-10-17(16-7-5-11-29-21(14)16)22(32)30-13-15-6-4-8-18(20(15)25)24(26,27)28/h4-8,11,14,17H,9-10,12-13H2,1-3H3,(H,30,32)
InChIKeyHJOCTEVFFKEZHG-UHFFFAOYSA-N
MW482.93 g/mol
LogP5.76
Rot. Bonds5

About tert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate

tert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate (PubChem CID 155433549) has the molecular formula C24H26ClF3N2O3 and a molecular weight of 482.93 g/mol. Its IUPAC name is tert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate
PubChem CID155433549
Molecular FormulaC24H26ClF3N2O3
Molecular Weight482.93 g/mol
Exact Mass482.16
IUPAC Nametert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(C(=O)NCc2cccc(C(F)(F)F)c2Cl)c2cccnc21
InChIInChI=1S/C24H26ClF3N2O3/c1-23(2,3)33-19(31)12-14-9-10-17(16-7-5-11-29-21(14)16)22(32)30-13-15-6-4-8-18(20(15)25)24(26,27)28/h4-8,11,14,17H,9-10,12-13H2,1-3H3,(H,30,32)
InChIKeyHJOCTEVFFKEZHG-UHFFFAOYSA-N
XLogP5.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.93
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate with MolForge

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Related Compounds

2-[5-[3-[2-chloro-3-(trifluoromethyl)phenyl]propanoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetamide
CID 162114176
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 59252117
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5,8-dihydroxy-7,8-dihydro-6H-quinoline-5-carboxamide
CID 142429464
(4R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 68600659
N-[(4-chloro-2-fluorophenyl)methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide
CID 156663760
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-6-oxopiperidine-2-carboxamide
CID 25019699
N-[(2-chloro-4-fluorophenyl)methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide
CID 156663821
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-8-hydroxy-8-methyl-6,7-dihydroquinoline-5-carboxamide
CID 135331605
(5S,8S)-N-[(2,4-dichlorophenyl)methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide
CID 142429457
N-[(2,4-dichlorophenyl)methyl]-8-hydroxy-5,6,7,8-tetrahydroquinoline-5-carboxamide
CID 156663898
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide
CID 162536141
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide
CID 67460789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate (CID 155433549) is tert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate is CC(C)(C)OC(=O)CC1CCC(C(=O)NCc2cccc(C(F)(F)F)c2Cl)c2cccnc21.
What is the InChIKey of tert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate?
The InChIKey is HJOCTEVFFKEZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2O3/c1-23(2,3)33-19(31)12-14-9-10-17(16-7-5-11-29-21(14)16)22(32)30-13-15-6-4-8-18(20(15)25)24(26,27)28/h4-8,11,14,17H,9-10,12-13H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate?
tert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate has a molecular weight of 482.93 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-5,6,7,8-tetrahydroquinolin-8-yl]acetate is sourced from PubChem (CID 155433549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).