N-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide

C19H25F3N2O4S — CID 58656233

IUPACN-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide
SMILESO=C(N[C@H]1CCCN(S(=O)(=O)c2ccccc2OC(F)(F)F)C1)C1CCCCC1
InChIInChI=1S/C19H25F3N2O4S/c20-19(21,22)28-16-10-4-5-11-17(16)29(26,27)24-12-6-9-15(13-24)23-18(25)14-7-2-1-3-8-14/h4-5,10-11,14-15H,1-3,6-9,12-13H2,(H,23,25)/t15-/m0/s1
InChIKeyQEDQTZPLWVAASQ-HNNXBMFYSA-N
MW434.48 g/mol
LogP3.43
Rot. Bonds5

About N-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide

N-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide (PubChem CID 58656233) has the molecular formula C19H25F3N2O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide
PubChem CID58656233
Molecular FormulaC19H25F3N2O4S
Molecular Weight434.48 g/mol
Exact Mass434.15
IUPAC NameN-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide
SMILESO=C(N[C@H]1CCCN(S(=O)(=O)c2ccccc2OC(F)(F)F)C1)C1CCCCC1
InChIInChI=1S/C19H25F3N2O4S/c20-19(21,22)28-16-10-4-5-11-17(16)29(26,27)24-12-6-9-15(13-24)23-18(25)14-7-2-1-3-8-14/h4-5,10-11,14-15H,1-3,6-9,12-13H2,(H,23,25)/t15-/m0/s1
InChIKeyQEDQTZPLWVAASQ-HNNXBMFYSA-N
XLogP3.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide (CID 58656233) is N-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide is O=C(N[C@H]1CCCN(S(=O)(=O)c2ccccc2OC(F)(F)F)C1)C1CCCCC1.
What is the InChIKey of N-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide?
The InChIKey is QEDQTZPLWVAASQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25F3N2O4S/c20-19(21,22)28-16-10-4-5-11-17(16)29(26,27)24-12-6-9-15(13-24)23-18(25)14-7-2-1-3-8-14/h4-5,10-11,14-15H,1-3,6-9,12-13H2,(H,23,25)/t15-/m0/s1.
What are the key properties of N-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide?
N-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide has a molecular weight of 434.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 58656233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).