2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile

C23H22F3N3O4S — CID 55671661

IUPAC2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCCc3cc(OC(F)(F)F)ccc32)CC1
InChIInChI=1S/C23H22F3N3O4S/c24-23(25,26)33-19-7-8-20-17(14-19)5-3-11-29(20)22(30)16-9-12-28(13-10-16)34(31,32)21-6-2-1-4-18(21)15-27/h1-2,4,6-8,14,16H,3,5,9-13H2
InChIKeyXVHUBEQVFGFXSE-UHFFFAOYSA-N
MW493.51 g/mol
LogP3.84
Rot. Bonds4

About 2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile

2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 55671661) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID55671661
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Name2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCCc3cc(OC(F)(F)F)ccc32)CC1
InChIInChI=1S/C23H22F3N3O4S/c24-23(25,26)33-19-7-8-20-17(14-19)5-3-11-29(20)22(30)16-9-12-28(13-10-16)34(31,32)21-6-2-1-4-18(21)15-27/h1-2,4,6-8,14,16H,3,5,9-13H2
InChIKeyXVHUBEQVFGFXSE-UHFFFAOYSA-N
XLogP3.84
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzonitrile
CID 8868910
2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile
CID 60530285
[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31845377
[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 38982023
(6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 37159497
(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]methanone
CID 31148405
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone
CID 26083799
3,4-dihydro-2H-quinolin-1-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 17497860
2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24561374
4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]pyridine-2-carbonitrile
CID 99837253
1-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 123293205
N-(4-cyanophenyl)-1-[[1-(cyclobutanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 46361802

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile (CID 55671661) is 2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCCc3cc(OC(F)(F)F)ccc32)CC1.
What is the InChIKey of 2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is XVHUBEQVFGFXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c24-23(25,26)33-19-7-8-20-17(14-19)5-3-11-29(20)22(30)16-9-12-28(13-10-16)34(31,32)21-6-2-1-4-18(21)15-27/h1-2,4,6-8,14,16H,3,5,9-13H2.
What are the key properties of 2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile?
2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 493.51 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 55671661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).