2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-fluoro-4-[4-[5-[methoxy(phenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C26H26F5N5O3S — CID 66749434

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-fluoro-4-[4-[5-[methoxy(phenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCOC(c1ccccc1)C1CC(c2csc(C3(F)CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1
InChIInChI=1S/C26H26F5N5O3S/c1-38-22(15-5-3-2-4-6-15)20-12-16(34-39-20)18-14-40-25(32-18)26(31)7-9-35(10-8-26)21(37)13-36-19(24(29)30)11-17(33-36)23(27)28/h2-6,11,14,20,22-24H,7-10,12-13H2,1H3
InChIKeyHGYHNHOVCLUMQL-UHFFFAOYSA-N
MW583.58 g/mol
LogP5.58
Rot. Bonds9

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-fluoro-4-[4-[5-[methoxy(phenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-fluoro-4-[4-[5-[methoxy(phenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 66749434) has the molecular formula C26H26F5N5O3S and a molecular weight of 583.58 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-fluoro-4-[4-[5-[methoxy(phenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-fluoro-4-[4-[5-[methoxy(phenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID66749434
Molecular FormulaC26H26F5N5O3S
Molecular Weight583.58 g/mol
Exact Mass583.17
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-fluoro-4-[4-[5-[methoxy(phenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCOC(c1ccccc1)C1CC(c2csc(C3(F)CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1
InChIInChI=1S/C26H26F5N5O3S/c1-38-22(15-5-3-2-4-6-15)20-12-16(34-39-20)18-14-40-25(32-18)26(31)7-9-35(10-8-26)21(37)13-36-19(24(29)30)11-17(33-36)23(27)28/h2-6,11,14,20,22-24H,7-10,12-13H2,1H3
InChIKeyHGYHNHOVCLUMQL-UHFFFAOYSA-N
XLogP5.58
TPSA81.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-fluoro-4-[4-[5-[methoxy(phenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-fluoro-4-[4-[5-[methoxy(phenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 66749434) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-fluoro-4-[4-[5-[methoxy(phenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-fluoro-4-[4-[5-[methoxy(phenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-fluoro-4-[4-[5-[methoxy(phenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is COC(c1ccccc1)C1CC(c2csc(C3(F)CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-fluoro-4-[4-[5-[methoxy(phenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is HGYHNHOVCLUMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N5O3S/c1-38-22(15-5-3-2-4-6-15)20-12-16(34-39-20)18-14-40-25(32-18)26(31)7-9-35(10-8-26)21(37)13-36-19(24(29)30)11-17(33-36)23(27)28/h2-6,11,14,20,22-24H,7-10,12-13H2,1H3.
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-fluoro-4-[4-[5-[methoxy(phenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-fluoro-4-[4-[5-[methoxy(phenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 583.58 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-fluoro-4-[4-[5-[methoxy(phenyl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66749434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).