[1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C20H26ClF3N2O5S — CID 46622031

IUPAC[1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)NC(C)(C)C
InChIInChI=1S/C20H26ClF3N2O5S/c1-12(17(27)25-19(2,3)4)31-18(28)13-7-9-26(10-8-13)32(29,30)14-5-6-16(21)15(11-14)20(22,23)24/h5-6,11-13H,7-10H2,1-4H3,(H,25,27)
InChIKeyMIILTSIQWLVTQW-UHFFFAOYSA-N
MW498.95 g/mol
LogP3.61
Rot. Bonds5

About [1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

[1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 46622031) has the molecular formula C20H26ClF3N2O5S and a molecular weight of 498.95 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID46622031
Molecular FormulaC20H26ClF3N2O5S
Molecular Weight498.95 g/mol
Exact Mass498.12
IUPAC Name[1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)NC(C)(C)C
InChIInChI=1S/C20H26ClF3N2O5S/c1-12(17(27)25-19(2,3)4)31-18(28)13-7-9-26(10-8-13)32(29,30)14-5-6-16(21)15(11-14)20(22,23)24/h5-6,11-13H,7-10H2,1-4H3,(H,25,27)
InChIKeyMIILTSIQWLVTQW-UHFFFAOYSA-N
XLogP3.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 25489281
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-cyclopropyl-N-propan-2-ylpiperidine-4-carboxamide
CID 112816964
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823088
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55322343
N-[(2-chlorophenyl)methyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26363632
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772
(1-anilino-1-oxopropan-2-yl) 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42902203
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 27447398
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 26085814
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46811098
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 55422458
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46624752

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 46622031) is [1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is CC(OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is MIILTSIQWLVTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3N2O5S/c1-12(17(27)25-19(2,3)4)31-18(28)13-7-9-26(10-8-13)32(29,30)14-5-6-16(21)15(11-14)20(22,23)24/h5-6,11-13H,7-10H2,1-4H3,(H,25,27).
What are the key properties of [1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
[1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 498.95 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxopropan-2-yl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46622031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).