1-[[7-methylsulfanyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]methyl]piperidine-3-carboxamide

C25H26F3N3O2S — CID 118758576

IUPAC1-[[7-methylsulfanyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]methyl]piperidine-3-carboxamide
SMILESCSc1ccc2cc(CN3CCCC(C(N)=O)C3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C25H26F3N3O2S/c1-34-21-8-7-17-11-19(15-30-9-3-5-18(14-30)23(29)32)24(33)31(22(17)12-21)13-16-4-2-6-20(10-16)25(26,27)28/h2,4,6-8,10-12,18H,3,5,9,13-15H2,1H3,(H2,29,32)
InChIKeyDKQYFHXIALCHGI-UHFFFAOYSA-N
MW489.56 g/mol
LogP4.49
Rot. Bonds6

About 1-[[7-methylsulfanyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]methyl]piperidine-3-carboxamide

1-[[7-methylsulfanyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 118758576) has the molecular formula C25H26F3N3O2S and a molecular weight of 489.56 g/mol. Its IUPAC name is 1-[[7-methylsulfanyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[7-methylsulfanyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]methyl]piperidine-3-carboxamide
PubChem CID118758576
Molecular FormulaC25H26F3N3O2S
Molecular Weight489.56 g/mol
Exact Mass489.17
IUPAC Name1-[[7-methylsulfanyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]methyl]piperidine-3-carboxamide
SMILESCSc1ccc2cc(CN3CCCC(C(N)=O)C3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C25H26F3N3O2S/c1-34-21-8-7-17-11-19(15-30-9-3-5-18(14-30)23(29)32)24(33)31(22(17)12-21)13-16-4-2-6-20(10-16)25(26,27)28/h2,4,6-8,10-12,18H,3,5,9,13-15H2,1H3,(H2,29,32)
InChIKeyDKQYFHXIALCHGI-UHFFFAOYSA-N
XLogP4.49
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 30980962
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 86900668
1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 45226266
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
(4,4-difluoropiperidin-1-yl)-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 163354854
1-[(2-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 66899395
1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 5180021
3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 63386578
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 24904810
1-[[2-(aminomethyl)-4-fluorophenyl]methyl]piperidine-3-carboxamide
CID 63288757
[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42565343

Frequently Asked Questions

What is the IUPAC name of 1-[[7-methylsulfanyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[7-methylsulfanyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]methyl]piperidine-3-carboxamide (CID 118758576) is 1-[[7-methylsulfanyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[7-methylsulfanyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[7-methylsulfanyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]methyl]piperidine-3-carboxamide is CSc1ccc2cc(CN3CCCC(C(N)=O)C3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of 1-[[7-methylsulfanyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]methyl]piperidine-3-carboxamide?
The InChIKey is DKQYFHXIALCHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2S/c1-34-21-8-7-17-11-19(15-30-9-3-5-18(14-30)23(29)32)24(33)31(22(17)12-21)13-16-4-2-6-20(10-16)25(26,27)28/h2,4,6-8,10-12,18H,3,5,9,13-15H2,1H3,(H2,29,32).
What are the key properties of 1-[[7-methylsulfanyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]methyl]piperidine-3-carboxamide?
1-[[7-methylsulfanyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-methylsulfanyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 118758576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).