5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C28H30F3N3O5S — CID 67418135

IUPAC5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCS(=O)(=O)c1cccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)O)c12
InChIInChI=1S/C28H30F3N3O5S/c1-40(37,38)23-7-3-6-22-25(23)24(27(35)36)21(26(32-22)18-4-2-5-19(16-18)28(29,30)31)17-33-10-8-20(9-11-33)34-12-14-39-15-13-34/h2-7,16,20H,8-15,17H2,1H3,(H,35,36)
InChIKeyNPYDIJYXDBVRLI-UHFFFAOYSA-N
MW577.63 g/mol
LogP4.32
Rot. Bonds6

About 5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 67418135) has the molecular formula C28H30F3N3O5S and a molecular weight of 577.63 g/mol. Its IUPAC name is 5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID67418135
Molecular FormulaC28H30F3N3O5S
Molecular Weight577.63 g/mol
Exact Mass577.19
IUPAC Name5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCS(=O)(=O)c1cccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)O)c12
InChIInChI=1S/C28H30F3N3O5S/c1-40(37,38)23-7-3-6-22-25(23)24(27(35)36)21(26(32-22)18-4-2-5-19(16-18)28(29,30)31)17-33-10-8-20(9-11-33)34-12-14-39-15-13-34/h2-7,16,20H,8-15,17H2,1H3,(H,35,36)
InChIKeyNPYDIJYXDBVRLI-UHFFFAOYSA-N
XLogP4.32
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383805
7-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
CID 89368915
methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate
CID 67384245
7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53477252
2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid
CID 67384338
7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67384005
7-ethoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383705
7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid
CID 67401050
7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383420
7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53465105
3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
CID 89368916
methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67383576

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 67418135) is 5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is CS(=O)(=O)c1cccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)O)c12.
What is the InChIKey of 5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is NPYDIJYXDBVRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O5S/c1-40(37,38)23-7-3-6-22-25(23)24(27(35)36)21(26(32-22)18-4-2-5-19(16-18)28(29,30)31)17-33-10-8-20(9-11-33)34-12-14-39-15-13-34/h2-7,16,20H,8-15,17H2,1H3,(H,35,36).
What are the key properties of 5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 577.63 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 67418135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).