[2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium

C19H18F3N4O3S+ — CID 162618394

IUPAC[2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cn3)CC2)ccc1N[S+]=O
InChIInChI=1S/C19H17F3N4O3S/c1-12-10-13(2-4-15(12)24-30-29)17(27)25-6-8-26(9-7-25)18(28)16-5-3-14(11-23-16)19(20,21)22/h2-5,10-11H,6-9H2,1H3/p+1
InChIKeyFGDJNTLSNKCXKY-UHFFFAOYSA-O
MW439.44 g/mol
LogP2.76
Rot. Bonds4

About [2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium

[2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium (PubChem CID 162618394) has the molecular formula C19H18F3N4O3S+ and a molecular weight of 439.44 g/mol. Its IUPAC name is [2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium.

Molecular Properties

Compound Name[2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium
PubChem CID162618394
Molecular FormulaC19H18F3N4O3S+
Molecular Weight439.44 g/mol
Exact Mass439.10
IUPAC Name[2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cn3)CC2)ccc1N[S+]=O
InChIInChI=1S/C19H17F3N4O3S/c1-12-10-13(2-4-15(12)24-30-29)17(27)25-6-8-26(9-7-25)18(28)16-5-3-14(11-23-16)19(20,21)22/h2-5,10-11H,6-9H2,1H3/p+1
InChIKeyFGDJNTLSNKCXKY-UHFFFAOYSA-O
XLogP2.76
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methyl-4-(sulfinoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine
CID 129042897
1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine
CID 129042896
(4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115577232
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 78781797
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
N-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 115577245
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115737597
5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 175979853
[3-methyl-4-(methylamino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 55163246
1-[3-methyl-4-(sulfinoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129042628

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium?
The IUPAC name of [2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium (CID 162618394) is [2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium.
What is the SMILES notation for [2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium?
The canonical SMILES for [2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium is Cc1cc(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cn3)CC2)ccc1N[S+]=O.
What is the InChIKey of [2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium?
The InChIKey is FGDJNTLSNKCXKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17F3N4O3S/c1-12-10-13(2-4-15(12)24-30-29)17(27)25-6-8-26(9-7-25)18(28)16-5-3-14(11-23-16)19(20,21)22/h2-5,10-11H,6-9H2,1H3/p+1.
What are the key properties of [2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium?
[2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium has a molecular weight of 439.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium is sourced from PubChem (CID 162618394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).