1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine

C19H18F3N4O5S- — CID 129043062

IUPAC1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cnccc3C(F)(F)F)CC2)ccc1NS(=O)[O-]
InChIInChI=1S/C19H19F3N4O5S/c1-31-16-10-12(2-3-15(16)24-32(29)30)17(27)25-6-8-26(9-7-25)18(28)13-11-23-5-4-14(13)19(20,21)22/h2-5,10-11,24H,6-9H2,1H3,(H,29,30)/p-1
InChIKeyOQPRHHUJTDSMHI-UHFFFAOYSA-M
MW471.44 g/mol
LogP1.91
Rot. Bonds5

About 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine

1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine (PubChem CID 129043062) has the molecular formula C19H18F3N4O5S- and a molecular weight of 471.44 g/mol. Its IUPAC name is 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine.

Molecular Properties

Compound Name1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine
PubChem CID129043062
Molecular FormulaC19H18F3N4O5S-
Molecular Weight471.44 g/mol
Exact Mass471.10
IUPAC Name1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cnccc3C(F)(F)F)CC2)ccc1NS(=O)[O-]
InChIInChI=1S/C19H19F3N4O5S/c1-31-16-10-12(2-3-15(16)24-32(29)30)17(27)25-6-8-26(9-7-25)18(28)13-11-23-5-4-14(13)19(20,21)22/h2-5,10-11,24H,6-9H2,1H3,(H,29,30)/p-1
InChIKeyOQPRHHUJTDSMHI-UHFFFAOYSA-M
XLogP1.91
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine 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

(2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone
CID 24736038
1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
CID 139375742
[3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone
CID 24736032
1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine
CID 129042896
1-(2-methoxypyridine-4-carbonyl)-4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine
CID 129042781
2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine
CID 129043024
1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129043053
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 163291243
[4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 170335043
[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803086
1-[3-methyl-4-(sulfinoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129042628
[4-(2-methoxy-4,5-dimethylbenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110802901

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine?
The IUPAC name of 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine (CID 129043062) is 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine.
What is the SMILES notation for 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine?
The canonical SMILES for 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine is COc1cc(C(=O)N2CCN(C(=O)c3cnccc3C(F)(F)F)CC2)ccc1NS(=O)[O-].
What is the InChIKey of 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine?
The InChIKey is OQPRHHUJTDSMHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19F3N4O5S/c1-31-16-10-12(2-3-15(16)24-32(29)30)17(27)25-6-8-26(9-7-25)18(28)13-11-23-5-4-14(13)19(20,21)22/h2-5,10-11,24H,6-9H2,1H3,(H,29,30)/p-1.
What are the key properties of 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine?
1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine has a molecular weight of 471.44 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine is sourced from PubChem (CID 129043062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).