1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxetan-3-ylmethyl)piperidin-4-amine

C14H21F3N4O3S — CID 170738135

IUPAC1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxetan-3-ylmethyl)piperidin-4-amine
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCC(NCC2COC2)CC1
InChIInChI=1S/C14H21F3N4O3S/c1-20-13(6-12(19-20)14(15,16)17)25(22,23)21-4-2-11(3-5-21)18-7-10-8-24-9-10/h6,10-11,18H,2-5,7-9H2,1H3
InChIKeyGLBQFYFOXQJRRK-UHFFFAOYSA-N
MW382.41 g/mol
LogP0.83
Rot. Bonds5

About 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxetan-3-ylmethyl)piperidin-4-amine

1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxetan-3-ylmethyl)piperidin-4-amine (PubChem CID 170738135) has the molecular formula C14H21F3N4O3S and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxetan-3-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxetan-3-ylmethyl)piperidin-4-amine
PubChem CID170738135
Molecular FormulaC14H21F3N4O3S
Molecular Weight382.41 g/mol
Exact Mass382.13
IUPAC Name1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxetan-3-ylmethyl)piperidin-4-amine
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCC(NCC2COC2)CC1
InChIInChI=1S/C14H21F3N4O3S/c1-20-13(6-12(19-20)14(15,16)17)25(22,23)21-4-2-11(3-5-21)18-7-10-8-24-9-10/h6,10-11,18H,2-5,7-9H2,1H3
InChIKeyGLBQFYFOXQJRRK-UHFFFAOYSA-N
XLogP0.83
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxetan-3-ylmethyl)piperidin-4-amine?
The IUPAC name of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxetan-3-ylmethyl)piperidin-4-amine (CID 170738135) is 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxetan-3-ylmethyl)piperidin-4-amine.
What is the SMILES notation for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxetan-3-ylmethyl)piperidin-4-amine?
The canonical SMILES for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxetan-3-ylmethyl)piperidin-4-amine is Cn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCC(NCC2COC2)CC1.
What is the InChIKey of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxetan-3-ylmethyl)piperidin-4-amine?
The InChIKey is GLBQFYFOXQJRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O3S/c1-20-13(6-12(19-20)14(15,16)17)25(22,23)21-4-2-11(3-5-21)18-7-10-8-24-9-10/h6,10-11,18H,2-5,7-9H2,1H3.
What are the key properties of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxetan-3-ylmethyl)piperidin-4-amine?
1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxetan-3-ylmethyl)piperidin-4-amine has a molecular weight of 382.41 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxetan-3-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 170738135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).