[1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium

C21H30F3N2O3S+ — CID 59447130

IUPAC[1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium
SMILESCC(C)(C1CCN(C(=O)C2([NH3+])CCCC2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H29F3N2O3S/c1-19(2,30(28,29)17-7-5-6-16(14-17)21(22,23)24)15-8-12-26(13-9-15)18(27)20(25)10-3-4-11-20/h5-7,14-15H,3-4,8-13,25H2,1-2H3/p+1
InChIKeyBXYLJERWLOHWIJ-UHFFFAOYSA-O
MW447.54 g/mol
LogP3.05
Rot. Bonds4

About [1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium

[1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium (PubChem CID 59447130) has the molecular formula C21H30F3N2O3S+ and a molecular weight of 447.54 g/mol. Its IUPAC name is [1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium.

Molecular Properties

Compound Name[1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium
PubChem CID59447130
Molecular FormulaC21H30F3N2O3S+
Molecular Weight447.54 g/mol
Exact Mass447.19
IUPAC Name[1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium
SMILESCC(C)(C1CCN(C(=O)C2([NH3+])CCCC2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H29F3N2O3S/c1-19(2,30(28,29)17-7-5-6-16(14-17)21(22,23)24)15-8-12-26(13-9-15)18(27)20(25)10-3-4-11-20/h5-7,14-15H,3-4,8-13,25H2,1-2H3/p+1
InChIKeyBXYLJERWLOHWIJ-UHFFFAOYSA-O
XLogP3.05
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium?
The IUPAC name of [1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium (CID 59447130) is [1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium.
What is the SMILES notation for [1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium?
The canonical SMILES for [1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium is CC(C)(C1CCN(C(=O)C2([NH3+])CCCC2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium?
The InChIKey is BXYLJERWLOHWIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29F3N2O3S/c1-19(2,30(28,29)17-7-5-6-16(14-17)21(22,23)24)15-8-12-26(13-9-15)18(27)20(25)10-3-4-11-20/h5-7,14-15H,3-4,8-13,25H2,1-2H3/p+1.
What are the key properties of [1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium?
[1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium has a molecular weight of 447.54 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium is sourced from PubChem (CID 59447130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).