[(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C21H22F3NO4S — CID 26181530

IUPAC[(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C21H22F3NO4S/c1-15(16-7-3-2-4-8-16)29-20(26)17-11-13-25(14-12-17)30(27,28)19-10-6-5-9-18(19)21(22,23)24/h2-10,15,17H,11-14H2,1H3/t15-/m0/s1
InChIKeyUXZPNKMZMIQAOO-HNNXBMFYSA-N
MW441.47 g/mol
LogP4.41
Rot. Bonds5

About [(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

[(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 26181530) has the molecular formula C21H22F3NO4S and a molecular weight of 441.47 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID26181530
Molecular FormulaC21H22F3NO4S
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name[(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C21H22F3NO4S/c1-15(16-7-3-2-4-8-16)29-20(26)17-11-13-25(14-12-17)30(27,28)19-10-6-5-9-18(19)21(22,23)24/h2-10,15,17H,11-14H2,1H3/t15-/m0/s1
InChIKeyUXZPNKMZMIQAOO-HNNXBMFYSA-N
XLogP4.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42902203
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 31128084
(2-amino-2-oxoethyl) 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2484237
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
[2-(tert-butylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791174
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
N-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119980070
(2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid
CID 41187493
1,3-benzothiazol-2-ylmethyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2546343
[2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 4830795

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 26181530) is [(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is UXZPNKMZMIQAOO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22F3NO4S/c1-15(16-7-3-2-4-8-16)29-20(26)17-11-13-25(14-12-17)30(27,28)19-10-6-5-9-18(19)21(22,23)24/h2-10,15,17H,11-14H2,1H3/t15-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
[(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 441.47 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 26181530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).