[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate

C26H24F4N2O6S — CID 118431037

IUPAC[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn(OCc2ccccc2)c1=O
InChIInChI=1S/C26H24F4N2O6S/c1-17-23(38-39(35,36)26(28,29)30)22(15-32(24(17)33)37-16-18-5-3-2-4-6-18)25(34)31-13-11-20(12-14-31)19-7-9-21(27)10-8-19/h2-10,15,20H,11-14,16H2,1H3
InChIKeyFGPWMBNIQBUAMU-UHFFFAOYSA-N
MW568.55 g/mol
LogP4.17
Rot. Bonds7

About [5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate

[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 118431037) has the molecular formula C26H24F4N2O6S and a molecular weight of 568.55 g/mol. Its IUPAC name is [5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate
PubChem CID118431037
Molecular FormulaC26H24F4N2O6S
Molecular Weight568.55 g/mol
Exact Mass568.13
IUPAC Name[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn(OCc2ccccc2)c1=O
InChIInChI=1S/C26H24F4N2O6S/c1-17-23(38-39(35,36)26(28,29)30)22(15-32(24(17)33)37-16-18-5-3-2-4-6-18)25(34)31-13-11-20(12-14-31)19-7-9-21(27)10-8-19/h2-10,15,20H,11-14,16H2,1H3
InChIKeyFGPWMBNIQBUAMU-UHFFFAOYSA-N
XLogP4.17
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
(4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412250
2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 150187140
4-(4-chloro-2,3-dimethylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412903
ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 118430804
[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 51327321
6-methyl-3-(4-phenylpiperidine-1-carbonyl)-1H-pyridin-2-one
CID 86768751
(4-anilino-3-methyl-2-pyridinyl)sulfonyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 174770341
(3-methoxy-1-methylpyrazol-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 155954055
N-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 46181765
(5-fluoro-3-methyl-1-benzofuran-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 24660150
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289

Frequently Asked Questions

What is the IUPAC name of [5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate (CID 118431037) is [5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate is Cc1c(OS(=O)(=O)C(F)(F)F)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn(OCc2ccccc2)c1=O.
What is the InChIKey of [5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is FGPWMBNIQBUAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N2O6S/c1-17-23(38-39(35,36)26(28,29)30)22(15-32(24(17)33)37-16-18-5-3-2-4-6-18)25(34)31-13-11-20(12-14-31)19-7-9-21(27)10-8-19/h2-10,15,20H,11-14,16H2,1H3.
What are the key properties of [5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate?
[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 568.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 118431037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).