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

C28H27FN4O4S — CID 59634792

IUPAC[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccncc3F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H27FN4O4S/c1-37-25-16-21(28(34)33-14-12-32(13-15-33)18-22-9-11-30-17-24(22)29)7-8-23(25)19-38(35,36)26-6-2-4-20-5-3-10-31-27(20)26/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyMYXQRMHAUKFEMO-UHFFFAOYSA-N
MW534.61 g/mol
LogP3.71
Rot. Bonds7

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

[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 59634792) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is [4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID59634792
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC Name[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccncc3F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H27FN4O4S/c1-37-25-16-21(28(34)33-14-12-32(13-15-33)18-22-9-11-30-17-24(22)29)7-8-23(25)19-38(35,36)26-6-2-4-20-5-3-10-31-27(20)26/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyMYXQRMHAUKFEMO-UHFFFAOYSA-N
XLogP3.71
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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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-Propan-2-ylsulfonylpiperazin-1-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273845
[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
6-Fluoro-4-(4-methoxybenzenesulfonyl)-3-(4-methylpiperidine-1-carbonyl)quinoline
CID 45500849
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
N-[4-[4-[(5-fluoropyridin-3-yl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 57410089
N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 57410090
N-[4-[4-(3,5-difluorobenzoyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 57410091
N-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 57410201

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 59634792) is [4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(Cc3ccncc3F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is MYXQRMHAUKFEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-37-25-16-21(28(34)33-14-12-32(13-15-33)18-22-9-11-30-17-24(22)29)7-8-23(25)19-38(35,36)26-6-2-4-20-5-3-10-31-27(20)26/h2-11,16-17H,12-15,18-19H2,1H3.
What are the key properties of [4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 534.61 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 59634792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).