[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone

C24H22F8N4O4S — CID 121303993

IUPAC[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1nc(-c2nnc(C(C)(C)O)o2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)F
InChIInChI=1S/C24H22F8N4O4S/c1-10-5-4-8-36(10)19(37)14-15(41-18(33-14)17-34-35-20(40-17)21(2,3)38)12-7-6-11(9-13(12)16(25)26)22(39,23(27,28)29)24(30,31)32/h6-7,9-10,16,38-39H,4-5,8H2,1-3H3
InChIKeyMMNHSIXJRLUMCL-UHFFFAOYSA-N
MW614.52 g/mol
LogP5.96
Rot. Bonds6

About [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone

[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 121303993) has the molecular formula C24H22F8N4O4S and a molecular weight of 614.52 g/mol. Its IUPAC name is [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone
PubChem CID121303993
Molecular FormulaC24H22F8N4O4S
Molecular Weight614.52 g/mol
Exact Mass614.12
IUPAC Name[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1nc(-c2nnc(C(C)(C)O)o2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)F
InChIInChI=1S/C24H22F8N4O4S/c1-10-5-4-8-36(10)19(37)14-15(41-18(33-14)17-34-35-20(40-17)21(2,3)38)12-7-6-11(9-13(12)16(25)26)22(39,23(27,28)29)24(30,31)32/h6-7,9-10,16,38-39H,4-5,8H2,1-3H3
InChIKeyMMNHSIXJRLUMCL-UHFFFAOYSA-N
XLogP5.96
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.52
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone (CID 121303993) is [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone is CC1CCCN1C(=O)c1nc(-c2nnc(C(C)(C)O)o2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)F.
What is the InChIKey of [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?
The InChIKey is MMNHSIXJRLUMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F8N4O4S/c1-10-5-4-8-36(10)19(37)14-15(41-18(33-14)17-34-35-20(40-17)21(2,3)38)12-7-6-11(9-13(12)16(25)26)22(39,23(27,28)29)24(30,31)32/h6-7,9-10,16,38-39H,4-5,8H2,1-3H3.
What are the key properties of [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone?
[5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 614.52 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(difluoromethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 121303993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).