[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate

C24H27F2NO5S — CID 46793342

IUPAC[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1C
InChIInChI=1S/C24H27F2NO5S/c1-14-11-16(3)20(12-15(14)2)23(28)17(4)32-24(29)18-7-9-27(10-8-18)33(30,31)19-5-6-21(25)22(26)13-19/h5-6,11-13,17-18H,7-10H2,1-4H3
InChIKeyHXZNGQQMPIBIIL-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.11
Rot. Bonds6

About [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate

[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 46793342) has the molecular formula C24H27F2NO5S and a molecular weight of 479.55 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID46793342
Molecular FormulaC24H27F2NO5S
Molecular Weight479.55 g/mol
Exact Mass479.16
IUPAC Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1C
InChIInChI=1S/C24H27F2NO5S/c1-14-11-16(3)20(12-15(14)2)23(28)17(4)32-24(29)18-7-9-27(10-8-18)33(30,31)19-5-6-21(25)22(26)13-19/h5-6,11-13,17-18H,7-10H2,1-4H3
InChIKeyHXZNGQQMPIBIIL-UHFFFAOYSA-N
XLogP4.11
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41093873
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46624751
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55322343
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46624752
(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26096661
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834597
[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 167836585
1-(3,4-difluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 51159101
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940223
(4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 42988284
1-(3,4-difluorophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 26253343

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 46793342) is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate is Cc1cc(C)c(C(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1C.
What is the InChIKey of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is HXZNGQQMPIBIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO5S/c1-14-11-16(3)20(12-15(14)2)23(28)17(4)32-24(29)18-7-9-27(10-8-18)33(30,31)19-5-6-21(25)22(26)13-19/h5-6,11-13,17-18H,7-10H2,1-4H3.
What are the key properties of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 479.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46793342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).