[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C22H27F3N2O6S — CID 4844092

IUPAC[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NC(=O)C1CCCCC1
InChIInChI=1S/C22H27F3N2O6S/c23-22(24,25)17-8-4-5-9-18(17)34(31,32)27-12-10-16(11-13-27)21(30)33-14-19(28)26-20(29)15-6-2-1-3-7-15/h4-5,8-9,15-16H,1-3,6-7,10-14H2,(H,26,28,29)
InChIKeyLFFAOSKLEWAFCI-UHFFFAOYSA-N
MW504.53 g/mol
LogP2.87
Rot. Bonds6

About [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 4844092) has the molecular formula C22H27F3N2O6S and a molecular weight of 504.53 g/mol. Its IUPAC name is [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID4844092
Molecular FormulaC22H27F3N2O6S
Molecular Weight504.53 g/mol
Exact Mass504.15
IUPAC Name[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NC(=O)C1CCCCC1
InChIInChI=1S/C22H27F3N2O6S/c23-22(24,25)17-8-4-5-9-18(17)34(31,32)27-12-10-16(11-13-27)21(30)33-14-19(28)26-20(29)15-6-2-1-3-7-15/h4-5,8-9,15-16H,1-3,6-7,10-14H2,(H,26,28,29)
InChIKeyLFFAOSKLEWAFCI-UHFFFAOYSA-N
XLogP2.87
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791174
(2-amino-2-oxoethyl) 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2484237
N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55806126
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 4841395
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 4830914
[2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 4830795
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 31128084
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
N-(2-hydroxyphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 46665454
1,3-benzothiazol-2-ylmethyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2546343
[2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 45352782
N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 17459265

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 4844092) is [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NC(=O)C1CCCCC1.
What is the InChIKey of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is LFFAOSKLEWAFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O6S/c23-22(24,25)17-8-4-5-9-18(17)34(31,32)27-12-10-16(11-13-27)21(30)33-14-19(28)26-20(29)15-6-2-1-3-7-15/h4-5,8-9,15-16H,1-3,6-7,10-14H2,(H,26,28,29).
What are the key properties of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 504.53 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4844092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).