tert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate

C38H47F3N2O3 — CID 130404939

IUPACtert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate
SMILESCCc1ccc2c(n1)CCCC2N(CCc1ccccc1OCc1ccc(C2CCC(C(F)(F)F)CC2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C38H47F3N2O3/c1-5-31-21-22-32-33(42-31)10-8-11-34(32)43(36(44)46-37(2,3)4)24-23-29-9-6-7-12-35(29)45-25-26-13-15-27(16-14-26)28-17-19-30(20-18-28)38(39,40)41/h6-7,9,12-16,21-22,28,30,34H,5,8,10-11,17-20,23-25H2,1-4H3
InChIKeyLHUNEAUZORGGEA-UHFFFAOYSA-N
MW636.80 g/mol
LogP9.92
Rot. Bonds9

About tert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate

tert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate (PubChem CID 130404939) has the molecular formula C38H47F3N2O3 and a molecular weight of 636.80 g/mol. Its IUPAC name is tert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate
PubChem CID130404939
Molecular FormulaC38H47F3N2O3
Molecular Weight636.80 g/mol
Exact Mass636.35
IUPAC Nametert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate
SMILESCCc1ccc2c(n1)CCCC2N(CCc1ccccc1OCc1ccc(C2CCC(C(F)(F)F)CC2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C38H47F3N2O3/c1-5-31-21-22-32-33(42-31)10-8-11-34(32)43(36(44)46-37(2,3)4)24-23-29-9-6-7-12-35(29)45-25-26-13-15-27(16-14-26)28-17-19-30(20-18-28)38(39,40)41/h6-7,9,12-16,21-22,28,30,34H,5,8,10-11,17-20,23-25H2,1-4H3
InChIKeyLHUNEAUZORGGEA-UHFFFAOYSA-N
XLogP9.92
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate with MolForge

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Related Compounds

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 (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
methyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
CID 118040689
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
tert-butyl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate
CID 99579006
5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 118040726
methyl 8-[2-[(4-cyclohexylphenyl)methoxy]phenyl]-6-oxooctanoate
CID 59210668
(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
tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate
CID 153188936
4-[2-[2-(2-hydroxyphenyl)ethyl-[(5S)-5,6,7,8-tetrahydroquinolin-5-yl]amino]ethyl]benzoic acid
CID 175851080
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 tert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate?
The IUPAC name of 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) is tert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate is CCc1ccc2c(n1)CCCC2N(CCc1ccccc1OCc1ccc(C2CCC(C(F)(F)F)CC2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate?
The InChIKey is LHUNEAUZORGGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F3N2O3/c1-5-31-21-22-32-33(42-31)10-8-11-34(32)43(36(44)46-37(2,3)4)24-23-29-9-6-7-12-35(29)45-25-26-13-15-27(16-14-26)28-17-19-30(20-18-28)38(39,40)41/h6-7,9,12-16,21-22,28,30,34H,5,8,10-11,17-20,23-25H2,1-4H3.
What are the key properties of tert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate?
tert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate has a molecular weight of 636.80 g/mol, XLogP of 9.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-ethyl-5,6,7,8-tetrahydroquinolin-5-yl)-N-[2-[2-[[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 130404939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).