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

C24H24F6N4O4S — CID 121303755

IUPAC[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(-c2nnc(C(C)(C)O)o2)nc1C(=O)N1CCC[C@@H]1C
InChIInChI=1S/C24H24F6N4O4S/c1-11-10-13(22(37,23(25,26)27)24(28,29)30)7-8-14(11)16-15(19(35)34-9-5-6-12(34)2)31-18(39-16)17-32-33-20(38-17)21(3,4)36/h7-8,10,12,36-37H,5-6,9H2,1-4H3/t12-/m0/s1
InChIKeyZJLSFIDQJYHZSI-LBPRGKRZSA-N
MW578.54 g/mol
LogP5.33
Rot. Bonds5

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

[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 121303755) has the molecular formula C24H24F6N4O4S and a molecular weight of 578.54 g/mol. Its IUPAC name is [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
PubChem CID121303755
Molecular FormulaC24H24F6N4O4S
Molecular Weight578.54 g/mol
Exact Mass578.14
IUPAC Name[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(-c2nnc(C(C)(C)O)o2)nc1C(=O)N1CCC[C@@H]1C
InChIInChI=1S/C24H24F6N4O4S/c1-11-10-13(22(37,23(25,26)27)24(28,29)30)7-8-14(11)16-15(19(35)34-9-5-6-12(34)2)31-18(39-16)17-32-33-20(38-17)21(3,4)36/h7-8,10,12,36-37H,5-6,9H2,1-4H3/t12-/m0/s1
InChIKeyZJLSFIDQJYHZSI-LBPRGKRZSA-N
XLogP5.33
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.54
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (CID 121303755) is [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1sc(-c2nnc(C(C)(C)O)o2)nc1C(=O)N1CCC[C@@H]1C.
What is the InChIKey of [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is ZJLSFIDQJYHZSI-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H24F6N4O4S/c1-11-10-13(22(37,23(25,26)27)24(28,29)30)7-8-14(11)16-15(19(35)34-9-5-6-12(34)2)31-18(39-16)17-32-33-20(38-17)21(3,4)36/h7-8,10,12,36-37H,5-6,9H2,1-4H3/t12-/m0/s1.
What are the key properties of [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 578.54 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 121303755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).