1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine

C19H17F6N4O4S- — CID 139375742

IUPAC1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
SMILESO=C(c1ccc(NS(=O)[O-])c(OC(F)(F)F)c1)N1CCN(Cc2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C19H18F6N4O4S/c20-18(21,22)13-2-1-5-26-15(13)11-28-6-8-29(9-7-28)17(30)12-3-4-14(27-34(31)32)16(10-12)33-19(23,24)25/h1-5,10,27H,6-9,11H2,(H,31,32)/p-1
InChIKeyHBJUQZPAHUFZSV-UHFFFAOYSA-M
MW511.42 g/mol
LogP3.16
Rot. Bonds6

About 1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine

1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine (PubChem CID 139375742) has the molecular formula C19H17F6N4O4S- and a molecular weight of 511.42 g/mol. Its IUPAC name is 1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine.

Molecular Properties

Compound Name1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
PubChem CID139375742
Molecular FormulaC19H17F6N4O4S-
Molecular Weight511.42 g/mol
Exact Mass511.09
IUPAC Name1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
SMILESO=C(c1ccc(NS(=O)[O-])c(OC(F)(F)F)c1)N1CCN(Cc2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C19H18F6N4O4S/c20-18(21,22)13-2-1-5-26-15(13)11-28-6-8-29(9-7-28)17(30)12-3-4-14(27-34(31)32)16(10-12)33-19(23,24)25/h1-5,10,27H,6-9,11H2,(H,31,32)/p-1
InChIKeyHBJUQZPAHUFZSV-UHFFFAOYSA-M
XLogP3.16
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 53.16
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

(3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129043284
1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129043062
N-[4-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 134404664
[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634778
quinolin-8-ylmethyl N-[4-[4-(1H-pyrazol-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]carbamate
CID 123876424
1-(2-methyl-2-phenylpropanoyl)-4-[4-(sulfinoamino)-3-(trifluoromethoxy)benzoyl]piperazine
CID 149422701
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone
CID 121290910
N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 129043270
N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 89180133
cyclopentane;methyl 4-[4-(quinolin-8-ylsulfonylamino)-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate
CID 174712671
N-[4-[4-[(3-fluoro-2-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67505105
4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide
CID 150897432

Frequently Asked Questions

What is the IUPAC name of 1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine?
The IUPAC name of 1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine (CID 139375742) is 1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine.
What is the SMILES notation for 1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine?
The canonical SMILES for 1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine is O=C(c1ccc(NS(=O)[O-])c(OC(F)(F)F)c1)N1CCN(Cc2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine?
The InChIKey is HBJUQZPAHUFZSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18F6N4O4S/c20-18(21,22)13-2-1-5-26-15(13)11-28-6-8-29(9-7-28)17(30)12-3-4-14(27-34(31)32)16(10-12)33-19(23,24)25/h1-5,10,27H,6-9,11H2,(H,31,32)/p-1.
What are the key properties of 1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine?
1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine has a molecular weight of 511.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine is sourced from PubChem (CID 139375742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).