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

C29H27F3N4O4S — CID 59634811

IUPAC[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCOc1cc(CS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C29H27F3N4O4S/c1-40-25-17-20(19-41(38,39)26-8-2-5-21-6-3-12-34-27(21)26)9-10-22(25)28(37)36-15-13-35(14-16-36)18-24-23(29(30,31)32)7-4-11-33-24/h2-12,17H,13-16,18-19H2,1H3
InChIKeySIVOWXIISOOSAE-UHFFFAOYSA-N
MW584.62 g/mol
LogP4.59
Rot. Bonds7

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

[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 59634811) has the molecular formula C29H27F3N4O4S and a molecular weight of 584.62 g/mol. Its IUPAC name is [2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID59634811
Molecular FormulaC29H27F3N4O4S
Molecular Weight584.62 g/mol
Exact Mass584.17
IUPAC Name[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCOc1cc(CS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C29H27F3N4O4S/c1-40-25-17-20(19-41(38,39)26-8-2-5-21-6-3-12-34-27(21)26)9-10-22(25)28(37)36-15-13-35(14-16-36)18-24-23(29(30,31)32)7-4-11-33-24/h2-12,17H,13-16,18-19H2,1H3
InChIKeySIVOWXIISOOSAE-UHFFFAOYSA-N
XLogP4.59
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.62
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(Benzenesulfonyl)piperazin-1-yl]-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273460
(1,1-Dioxo-1,4-thiazinan-4-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273816
[4-(1,1-Dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273470
(4-Methylsulfonylpiperidin-1-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273562
N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 49854596
N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 49854705
Quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
CID 53235100
N-[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 57411754
N-[4-[4-(3-fluoropyridine-4-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59634767
[4-[(2,3-Difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634770
[3-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634778
[4-[(3,5-Difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634789

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone (CID 59634811) is [2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone is COc1cc(CS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ncccc2C(F)(F)F)CC1.
What is the InChIKey of [2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is SIVOWXIISOOSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4S/c1-40-25-17-20(19-41(38,39)26-8-2-5-21-6-3-12-34-27(21)26)9-10-22(25)28(37)36-15-13-35(14-16-36)18-24-23(29(30,31)32)7-4-11-33-24/h2-12,17H,13-16,18-19H2,1H3.
What are the key properties of [2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 584.62 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 59634811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).