N-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide

C13H20F3N5O3S — CID 120708335

IUPACN-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)C1
InChIInChI=1S/C13H20F3N5O3S/c14-13(15,16)9-20-8-11(6-19-20)25(23,24)21-5-1-2-10(7-21)12(22)18-4-3-17/h6,8,10H,1-5,7,9,17H2,(H,18,22)
InChIKeyLUHXJGSTQBBJAU-UHFFFAOYSA-N
MW383.40 g/mol
LogP-0.08
Rot. Bonds6

About N-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide

N-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide (PubChem CID 120708335) has the molecular formula C13H20F3N5O3S and a molecular weight of 383.40 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide
PubChem CID120708335
Molecular FormulaC13H20F3N5O3S
Molecular Weight383.40 g/mol
Exact Mass383.12
IUPAC NameN-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)C1
InChIInChI=1S/C13H20F3N5O3S/c14-13(15,16)9-20-8-11(6-19-20)25(23,24)21-5-1-2-10(7-21)12(22)18-4-3-17/h6,8,10H,1-5,7,9,17H2,(H,18,22)
InChIKeyLUHXJGSTQBBJAU-UHFFFAOYSA-N
XLogP-0.08
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S,4R)-3-(dimethylamino)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]acetamide
CID 91920924
5-{1-[(1-Ethyl-1H-pyrazol-4-YL)sulfonyl]piperidine-4-carbonyl}-1,5-diazacycloundecan-2-one
CID 110201741
N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-1-methylpyrazole-4-sulfonamide
CID 164634403
[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}methanone
CID 17023771
[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3S)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 40646466
[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 40646468
2-[4-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylpyrazol-1-yl]ethanamine
CID 65823979
2-[4-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylpyrazol-1-yl]ethanamine
CID 65824361
[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 98336556
[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3S)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 98336558
(1R)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide
CID 100735912
(1S)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]sulfonyl-3,3-difluorocyclohexane-1-carboxamide
CID 100735922

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide (CID 120708335) is N-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide is NCCNC(=O)C1CCCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)C1.
What is the InChIKey of N-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide?
The InChIKey is LUHXJGSTQBBJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O3S/c14-13(15,16)9-20-8-11(6-19-20)25(23,24)21-5-1-2-10(7-21)12(22)18-4-3-17/h6,8,10H,1-5,7,9,17H2,(H,18,22).
What are the key properties of N-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide?
N-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide has a molecular weight of 383.40 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 120708335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).