[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone

C28H24F4N4O4S — CID 147250969

IUPAC[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)c(OC(F)(F)F)c1)N1CCN(Cc2cncc(F)c2)CC1
InChIInChI=1S/C28H24F4N4O4S/c29-23-13-19(15-33-16-23)17-35-9-11-36(12-10-35)27(37)21-6-7-22(24(14-21)40-28(30,31)32)18-41(38,39)25-5-1-3-20-4-2-8-34-26(20)25/h1-8,13-16H,9-12,17-18H2
InChIKeyCMRKGCPHIKTPGQ-UHFFFAOYSA-N
MW588.58 g/mol
LogP4.60
Rot. Bonds7

About [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone

[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone (PubChem CID 147250969) has the molecular formula C28H24F4N4O4S and a molecular weight of 588.58 g/mol. Its IUPAC name is [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone
PubChem CID147250969
Molecular FormulaC28H24F4N4O4S
Molecular Weight588.58 g/mol
Exact Mass588.15
IUPAC Name[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)c(OC(F)(F)F)c1)N1CCN(Cc2cncc(F)c2)CC1
InChIInChI=1S/C28H24F4N4O4S/c29-23-13-19(15-33-16-23)17-35-9-11-36(12-10-35)27(37)21-6-7-22(24(14-21)40-28(30,31)32)18-41(38,39)25-5-1-3-20-4-2-8-34-26(20)25/h1-8,13-16H,9-12,17-18H2
InChIKeyCMRKGCPHIKTPGQ-UHFFFAOYSA-N
XLogP4.60
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.58
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]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-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-Pyridin-3-ylsulfonylpiperazin-1-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273557
(4-Methylsulfonylpiperidin-1-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273562
[4-(Oxan-4-ylsulfonyl)piperazin-1-yl]-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273921
[6-[5-(Trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone
CID 122549607
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-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 57410088
N-[4-[4-[(5-fluoropyridin-3-yl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 57410089

Frequently Asked Questions

What is the IUPAC name of [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone (CID 147250969) is [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)c(OC(F)(F)F)c1)N1CCN(Cc2cncc(F)c2)CC1.
What is the InChIKey of [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is CMRKGCPHIKTPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O4S/c29-23-13-19(15-33-16-23)17-35-9-11-36(12-10-35)27(37)21-6-7-22(24(14-21)40-28(30,31)32)18-41(38,39)25-5-1-3-20-4-2-8-34-26(20)25/h1-8,13-16H,9-12,17-18H2.
What are the key properties of [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone?
[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 588.58 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)-3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 147250969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).