1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine

C19H18F3N4O5S- — CID 129042827

IUPAC1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cccnc3C(F)(F)F)CC2)ccc1NS(=O)[O-]
InChIInChI=1S/C19H19F3N4O5S/c1-31-15-11-12(4-5-14(15)24-32(29)30)17(27)25-7-9-26(10-8-25)18(28)13-3-2-6-23-16(13)19(20,21)22/h2-6,11,24H,7-10H2,1H3,(H,29,30)/p-1
InChIKeyCMIMPNLAUDDFAT-UHFFFAOYSA-M
MW471.44 g/mol
LogP1.91
Rot. Bonds5

About 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine

1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine (PubChem CID 129042827) 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-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine.

Molecular Properties

Compound Name1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
PubChem CID129042827
Molecular FormulaC19H18F3N4O5S-
Molecular Weight471.44 g/mol
Exact Mass471.10
IUPAC Name1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cccnc3C(F)(F)F)CC2)ccc1NS(=O)[O-]
InChIInChI=1S/C19H19F3N4O5S/c1-31-15-11-12(4-5-14(15)24-32(29)30)17(27)25-7-9-26(10-8-25)18(28)13-3-2-6-23-16(13)19(20,21)22/h2-6,11,24H,7-10H2,1H3,(H,29,30)/p-1
InChIKeyCMIMPNLAUDDFAT-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'}

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Related Compounds

6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 59743926
Irafamdastat
CID 139318505
6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 168276974
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10524875
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 44586088
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 44586187
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 44586188
N-[3-(3-Methoxy-benzoylamino)-propyl]-nicotinamide
CID 2989253
N-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-propyl}-nicotinamide
CID 9998277
N-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-nicotinamide
CID 10067621
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)-trans-but-2-enyl)-4-pyridin-2-ylbenzamide
CID 44427825
4-(4-carbamoyl-2-methoxyanilino)-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 121284991

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine?
The IUPAC name of 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine (CID 129042827) is 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine.
What is the SMILES notation for 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine?
The canonical SMILES for 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine is COc1cc(C(=O)N2CCN(C(=O)c3cccnc3C(F)(F)F)CC2)ccc1NS(=O)[O-].
What is the InChIKey of 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine?
The InChIKey is CMIMPNLAUDDFAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19F3N4O5S/c1-31-15-11-12(4-5-14(15)24-32(29)30)17(27)25-7-9-26(10-8-25)18(28)13-3-2-6-23-16(13)19(20,21)22/h2-6,11,24H,7-10H2,1H3,(H,29,30)/p-1.
What are the key properties of 1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine?
1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(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-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine is sourced from PubChem (CID 129042827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).