4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide

C17H22F3N5O2S — CID 145127488

IUPAC4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide
SMILESCn1nc(C(F)(F)F)cc1SC(C)(C)C1CCN(C(=O)Nc2ccon2)CC1
InChIInChI=1S/C17H22F3N5O2S/c1-16(2,28-14-10-12(17(18,19)20)22-24(14)3)11-4-7-25(8-5-11)15(26)21-13-6-9-27-23-13/h6,9-11H,4-5,7-8H2,1-3H3,(H,21,23,26)
InChIKeyMPYSKOFHKUXVOR-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.24
Rot. Bonds4

About 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide

4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide (PubChem CID 145127488) has the molecular formula C17H22F3N5O2S and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide
PubChem CID145127488
Molecular FormulaC17H22F3N5O2S
Molecular Weight417.46 g/mol
Exact Mass417.14
IUPAC Name4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide
SMILESCn1nc(C(F)(F)F)cc1SC(C)(C)C1CCN(C(=O)Nc2ccon2)CC1
InChIInChI=1S/C17H22F3N5O2S/c1-16(2,28-14-10-12(17(18,19)20)22-24(14)3)11-4-7-25(8-5-11)15(26)21-13-6-9-27-23-13/h6,9-11H,4-5,7-8H2,1-3H3,(H,21,23,26)
InChIKeyMPYSKOFHKUXVOR-UHFFFAOYSA-N
XLogP4.24
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide (CID 145127488) is 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide is Cn1nc(C(F)(F)F)cc1SC(C)(C)C1CCN(C(=O)Nc2ccon2)CC1.
What is the InChIKey of 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide?
The InChIKey is MPYSKOFHKUXVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O2S/c1-16(2,28-14-10-12(17(18,19)20)22-24(14)3)11-4-7-25(8-5-11)15(26)21-13-6-9-27-23-13/h6,9-11H,4-5,7-8H2,1-3H3,(H,21,23,26).
What are the key properties of 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide?
4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide has a molecular weight of 417.46 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropan-2-yl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 145127488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).