[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone

C29H27F3N4O3S — CID 59634793

IUPAC[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ncccc3C(F)(F)F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H27F3N4O3S/c1-20-17-22(9-10-23(20)19-40(38,39)26-8-2-5-21-6-3-12-34-27(21)26)28(37)36-15-13-35(14-16-36)18-25-24(29(30,31)32)7-4-11-33-25/h2-12,17H,13-16,18-19H2,1H3
InChIKeyNFXLENXBIWMJRV-UHFFFAOYSA-N
MW568.62 g/mol
LogP4.89
Rot. Bonds6

About [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone

[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 59634793) has the molecular formula C29H27F3N4O3S and a molecular weight of 568.62 g/mol. Its IUPAC name is [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID59634793
Molecular FormulaC29H27F3N4O3S
Molecular Weight568.62 g/mol
Exact Mass568.18
IUPAC Name[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ncccc3C(F)(F)F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H27F3N4O3S/c1-20-17-22(9-10-23(20)19-40(38,39)26-8-2-5-21-6-3-12-34-27(21)26)28(37)36-15-13-35(14-16-36)18-25-24(29(30,31)32)7-4-11-33-25/h2-12,17H,13-16,18-19H2,1H3
InChIKeyNFXLENXBIWMJRV-UHFFFAOYSA-N
XLogP4.89
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[8-[4-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 46885233
4-[4-(2-Phenylethenesulfonyl)piperazine-1-carbonyl]-2-(pyridin-4-yl)quinoline
CID 6176958
4-(4-fluorophenyl)-N-[[3-[(4-methylsulfonylpiperidin-1-yl)methyl]quinolin-8-yl]methyl]benzamide
CID 44416738
(4-Methylpiperazin-1-yl)-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
CID 57400481
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide
CID 164614455
N-[4-[4-[dideuterio-(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 168270749
Pyridin-3-ylmethyl 1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carbodithioate
CID 168271248
3-Methanesulfonyl-N-methyl-N-(4-o-tolyl-pyridin-3-yl)-5-trifluoromethyl-benzamide
CID 60197805
Piperazine, 1-(p-(methylsulfonyl)phenyl)-4-(4-((7-(trifluoromethyl)-4-quinolinyl)amino)benzoyl)-
CID 3062770
(2-Pyridin-3-ylquinolin-4-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 16325715
N-[4-(5-Fluoro-2-methyl-phenyl)-6-methyl-pyridin-3-yl]-3-methanesulfonyl-N-methyl-5-trifluoromethyl-benzamide
CID 70663247
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 118217861

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone (CID 59634793) is [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(Cc3ncccc3C(F)(F)F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is NFXLENXBIWMJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3S/c1-20-17-22(9-10-23(20)19-40(38,39)26-8-2-5-21-6-3-12-34-27(21)26)28(37)36-15-13-35(14-16-36)18-25-24(29(30,31)32)7-4-11-33-25/h2-12,17H,13-16,18-19H2,1H3.
What are the key properties of [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 568.62 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 59634793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).