4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C35H39F3N7O2+ — CID 140802678

IUPAC4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCC(C)c1cc[n+](C2CCCN(C(=O)c3ccc(Nc4nc5c(C6=CCN(C(=O)CCC(F)(F)F)CC6)cccn5n4)cc3)C2)cc1
InChIInChI=1S/C35H38F3N7O2/c1-24(2)25-12-19-42(20-13-25)29-5-3-17-44(23-29)33(47)27-7-9-28(10-8-27)39-34-40-32-30(6-4-18-45(32)41-34)26-14-21-43(22-15-26)31(46)11-16-35(36,37)38/h4,6-10,12-14,18-20,24,29H,3,5,11,15-17,21-23H2,1-2H3/p+1
InChIKeyKCWCVJFMCBCRJW-UHFFFAOYSA-O
MW646.74 g/mol
LogP6.32
Rot. Bonds8

About 4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 140802678) has the molecular formula C35H39F3N7O2+ and a molecular weight of 646.74 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID140802678
Molecular FormulaC35H39F3N7O2+
Molecular Weight646.74 g/mol
Exact Mass646.31
IUPAC Name4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCC(C)c1cc[n+](C2CCCN(C(=O)c3ccc(Nc4nc5c(C6=CCN(C(=O)CCC(F)(F)F)CC6)cccn5n4)cc3)C2)cc1
InChIInChI=1S/C35H38F3N7O2/c1-24(2)25-12-19-42(20-13-25)29-5-3-17-44(23-29)33(47)27-7-9-28(10-8-27)39-34-40-32-30(6-4-18-45(32)41-34)26-14-21-43(22-15-26)31(46)11-16-35(36,37)38/h4,6-10,12-14,18-20,24,29H,3,5,11,15-17,21-23H2,1-2H3/p+1
InChIKeyKCWCVJFMCBCRJW-UHFFFAOYSA-O
XLogP6.32
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 140802678) is 4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is CC(C)c1cc[n+](C2CCCN(C(=O)c3ccc(Nc4nc5c(C6=CCN(C(=O)CCC(F)(F)F)CC6)cccn5n4)cc3)C2)cc1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is KCWCVJFMCBCRJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H38F3N7O2/c1-24(2)25-12-19-42(20-13-25)29-5-3-17-44(23-29)33(47)27-7-9-28(10-8-27)39-34-40-32-30(6-4-18-45(32)41-34)26-14-21-43(22-15-26)31(46)11-16-35(36,37)38/h4,6-10,12-14,18-20,24,29H,3,5,11,15-17,21-23H2,1-2H3/p+1.
What are the key properties of 4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 646.74 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 140802678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).