2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline

C26H32F3NO2S — CID 155032141

IUPAC2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline
SMILESCCc1ccc2c(c1)CCC(CC)N2Sc1ccc(OCC2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C26H32F3NO2S/c1-3-18-5-9-24-20(15-18)6-7-21(4-2)30(24)33-22-8-10-25(23(16-22)26(27,28)29)32-17-19-11-13-31-14-12-19/h5,8-10,15-16,19,21H,3-4,6-7,11-14,17H2,1-2H3
InChIKeyLYYFUIHVXLSMSQ-UHFFFAOYSA-N
MW479.61 g/mol
LogP7.31
Rot. Bonds7

About 2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline

2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline (PubChem CID 155032141) has the molecular formula C26H32F3NO2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline
PubChem CID155032141
Molecular FormulaC26H32F3NO2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC Name2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline
SMILESCCc1ccc2c(c1)CCC(CC)N2Sc1ccc(OCC2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C26H32F3NO2S/c1-3-18-5-9-24-20(15-18)6-7-21(4-2)30(24)33-22-8-10-25(23(16-22)26(27,28)29)32-17-19-11-13-31-14-12-19/h5,8-10,15-16,19,21H,3-4,6-7,11-14,17H2,1-2H3
InChIKeyLYYFUIHVXLSMSQ-UHFFFAOYSA-N
XLogP7.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline with MolForge

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Launch Full Analysis

Related Compounds

[5-[[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155032157
[5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155032023
6-ethyl-2-methyl-1-[4-(oxan-4-ylmethoxy)phenyl]sulfanyl-3,4-dihydro-2H-quinoline
CID 155031930
[5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155031905
(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl-[2-(oxan-4-ylmethoxy)phenyl]methanol
CID 175740813
4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane
CID 63320632
[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518572
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307
[5-[(6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518109
methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518629
5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 151133514
[5-[(2,6-diethyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518145

Frequently Asked Questions

What is the IUPAC name of 2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline (CID 155032141) is 2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline is CCc1ccc2c(c1)CCC(CC)N2Sc1ccc(OCC2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of 2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline?
The InChIKey is LYYFUIHVXLSMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO2S/c1-3-18-5-9-24-20(15-18)6-7-21(4-2)30(24)33-22-8-10-25(23(16-22)26(27,28)29)32-17-19-11-13-31-14-12-19/h5,8-10,15-16,19,21H,3-4,6-7,11-14,17H2,1-2H3.
What are the key properties of 2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline?
2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline has a molecular weight of 479.61 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-1-[4-(oxan-4-ylmethoxy)-3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 155032141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).