1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine

C19H18F3N4O4S- — CID 129042896

IUPAC1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cn3)CC2)ccc1NS(=O)[O-]
InChIInChI=1S/C19H19F3N4O4S/c1-12-10-13(2-4-15(12)24-31(29)30)17(27)25-6-8-26(9-7-25)18(28)16-5-3-14(11-23-16)19(20,21)22/h2-5,10-11,24H,6-9H2,1H3,(H,29,30)/p-1
InChIKeyCYSQKTIBCMEERA-UHFFFAOYSA-M
MW455.44 g/mol
LogP2.21
Rot. Bonds4

About 1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine

1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine (PubChem CID 129042896) has the molecular formula C19H18F3N4O4S- and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine.

Molecular Properties

Compound Name1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine
PubChem CID129042896
Molecular FormulaC19H18F3N4O4S-
Molecular Weight455.44 g/mol
Exact Mass455.10
IUPAC Name1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cn3)CC2)ccc1NS(=O)[O-]
InChIInChI=1S/C19H19F3N4O4S/c1-12-10-13(2-4-15(12)24-31(29)30)17(27)25-6-8-26(9-7-25)18(28)16-5-3-14(11-23-16)19(20,21)22/h2-5,10-11,24H,6-9H2,1H3,(H,29,30)/p-1
InChIKeyCYSQKTIBCMEERA-UHFFFAOYSA-M
XLogP2.21
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methyl-4-(sulfinoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine
CID 129042897
[2-methyl-4-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine-1-carbonyl]anilino]-oxosulfanium
CID 162618394
(4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115577232
1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine
CID 129043040
1-[3-methyl-4-(sulfinoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129042628
1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129043062
(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
1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
CID 139375742

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine?
The IUPAC name of 1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine (CID 129042896) is 1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine.
What is the SMILES notation for 1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine?
The canonical SMILES for 1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine is Cc1cc(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cn3)CC2)ccc1NS(=O)[O-].
What is the InChIKey of 1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine?
The InChIKey is CYSQKTIBCMEERA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19F3N4O4S/c1-12-10-13(2-4-15(12)24-31(29)30)17(27)25-6-8-26(9-7-25)18(28)16-5-3-14(11-23-16)19(20,21)22/h2-5,10-11,24H,6-9H2,1H3,(H,29,30)/p-1.
What are the key properties of 1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine?
1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine has a molecular weight of 455.44 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine is sourced from PubChem (CID 129042896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).