2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C24H22F10N4O3S — CID 121302288

IUPAC2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC[C@H]1CC(F)(F)CN1Cc1nc(-c2nnc(C(C)(C)O)o2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)F
InChIInChI=1S/C24H22F10N4O3S/c1-10-7-21(27,28)9-38(10)8-14-15(42-18(35-14)17-36-37-19(41-17)20(2,3)39)12-5-4-11(6-13(12)16(25)26)22(40,23(29,30)31)24(32,33)34/h4-6,10,16,39-40H,7-9H2,1-3H3/t10-/m0/s1
InChIKeyKEQCVUOZQYAAEE-JTQLQIEISA-N
MW636.51 g/mol
LogP6.57
Rot. Bonds7

About 2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 121302288) has the molecular formula C24H22F10N4O3S and a molecular weight of 636.51 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID121302288
Molecular FormulaC24H22F10N4O3S
Molecular Weight636.51 g/mol
Exact Mass636.13
IUPAC Name2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC[C@H]1CC(F)(F)CN1Cc1nc(-c2nnc(C(C)(C)O)o2)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)F
InChIInChI=1S/C24H22F10N4O3S/c1-10-7-21(27,28)9-38(10)8-14-15(42-18(35-14)17-36-37-19(41-17)20(2,3)39)12-5-4-11(6-13(12)16(25)26)22(40,23(29,30)31)24(32,33)34/h4-6,10,16,39-40H,7-9H2,1-3H3/t10-/m0/s1
InChIKeyKEQCVUOZQYAAEE-JTQLQIEISA-N
XLogP6.57
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.51
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 121302288) is 2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is C[C@H]1CC(F)(F)CN1Cc1nc(-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 2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is KEQCVUOZQYAAEE-JTQLQIEISA-N. The full InChI is InChI=1S/C24H22F10N4O3S/c1-10-7-21(27,28)9-38(10)8-14-15(42-18(35-14)17-36-37-19(41-17)20(2,3)39)12-5-4-11(6-13(12)16(25)26)22(40,23(29,30)31)24(32,33)34/h4-6,10,16,39-40H,7-9H2,1-3H3/t10-/m0/s1.
What are the key properties of 2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 636.51 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-4-[4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 121302288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).