2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one

C27H35F3N6OS — CID 137440725

IUPAC2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2cn(CCCCCCSc3ccnc4cc(C(F)(F)F)ccc34)nn2)CC1
InChIInChI=1S/C27H35F3N6OS/c1-20(2)26(37)35-14-12-34(13-15-35)18-22-19-36(33-32-22)11-5-3-4-6-16-38-25-9-10-31-24-17-21(27(28,29)30)7-8-23(24)25/h7-10,17,19-20H,3-6,11-16,18H2,1-2H3
InChIKeyCJAAPSLGSKMVDB-UHFFFAOYSA-N
MW548.68 g/mol
LogP5.50
Rot. Bonds11

About 2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one

2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 137440725) has the molecular formula C27H35F3N6OS and a molecular weight of 548.68 g/mol. Its IUPAC name is 2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID137440725
Molecular FormulaC27H35F3N6OS
Molecular Weight548.68 g/mol
Exact Mass548.25
IUPAC Name2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2cn(CCCCCCSc3ccnc4cc(C(F)(F)F)ccc34)nn2)CC1
InChIInChI=1S/C27H35F3N6OS/c1-20(2)26(37)35-14-12-34(13-15-35)18-22-19-36(33-32-22)11-5-3-4-6-16-38-25-9-10-31-24-17-21(27(28,29)30)7-8-23(24)25/h7-10,17,19-20H,3-6,11-16,18H2,1-2H3
InChIKeyCJAAPSLGSKMVDB-UHFFFAOYSA-N
XLogP5.50
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one (CID 137440725) is 2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(Cc2cn(CCCCCCSc3ccnc4cc(C(F)(F)F)ccc34)nn2)CC1.
What is the InChIKey of 2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is CJAAPSLGSKMVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6OS/c1-20(2)26(37)35-14-12-34(13-15-35)18-22-19-36(33-32-22)11-5-3-4-6-16-38-25-9-10-31-24-17-21(27(28,29)30)7-8-23(24)25/h7-10,17,19-20H,3-6,11-16,18H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 548.68 g/mol, XLogP of 5.50, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 137440725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).