1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine

C15H13BrClF3N4S — CID 169172436

IUPAC1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFC(F)(F)c1cc(Cl)nc(N2CCN(Sc3ccc(Br)nc3)CC2)c1
InChIInChI=1S/C15H13BrClF3N4S/c16-12-2-1-11(9-21-12)25-24-5-3-23(4-6-24)14-8-10(15(18,19)20)7-13(17)22-14/h1-2,7-9H,3-6H2
InChIKeyDYSYOVXLEHPLIY-UHFFFAOYSA-N
MW453.72 g/mol
LogP4.74
Rot. Bonds3

About 1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine

1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 169172436) has the molecular formula C15H13BrClF3N4S and a molecular weight of 453.72 g/mol. Its IUPAC name is 1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID169172436
Molecular FormulaC15H13BrClF3N4S
Molecular Weight453.72 g/mol
Exact Mass451.97
IUPAC Name1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFC(F)(F)c1cc(Cl)nc(N2CCN(Sc3ccc(Br)nc3)CC2)c1
InChIInChI=1S/C15H13BrClF3N4S/c16-12-2-1-11(9-21-12)25-24-5-3-23(4-6-24)14-8-10(15(18,19)20)7-13(17)22-14/h1-2,7-9H,3-6H2
InChIKeyDYSYOVXLEHPLIY-UHFFFAOYSA-N
XLogP4.74
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.72
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone
CID 169172251
4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-[1-[2-ethyl-5-[(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methyl]phenyl]ethenyl]aniline
CID 170195863
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane
CID 102715943
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-chloro-4-(trifluoromethyl)pyridine
CID 102716266
2-chloro-6-[3-(methoxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine
CID 106588148
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylpiperidin-3-ol
CID 102716221
N'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine
CID 170195530
1-[1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanol
CID 102716130
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 102716081
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-(4-methylsulfonylpiperazin-1-yl)indazole
CID 163234279
2-chloro-6-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)pyridine
CID 102715411
4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline
CID 169172352

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine (CID 169172436) is 1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine is FC(F)(F)c1cc(Cl)nc(N2CCN(Sc3ccc(Br)nc3)CC2)c1.
What is the InChIKey of 1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is DYSYOVXLEHPLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF3N4S/c16-12-2-1-11(9-21-12)25-24-5-3-23(4-6-24)14-8-10(15(18,19)20)7-13(17)22-14/h1-2,7-9H,3-6H2.
What are the key properties of 1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 453.72 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 169172436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).