3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one

C25H22F6N4O4 — CID 58431586

IUPAC3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCC(O)(C(=O)N1CCN(c2ccc(CC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CC1)C(F)(F)F
InChIInChI=1S/C25H22F6N4O4/c1-23(38,25(29,30)31)22(37)35-11-9-34(10-12-35)18-8-7-15(14-32-18)13-17(36)19-20(24(26,27)28)33-21(39-19)16-5-3-2-4-6-16/h2-8,14,38H,9-13H2,1H3
InChIKeyLJVOQWXOPBCSTJ-UHFFFAOYSA-N
MW556.46 g/mol
LogP4.14
Rot. Bonds6

About 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one (PubChem CID 58431586) has the molecular formula C25H22F6N4O4 and a molecular weight of 556.46 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one
PubChem CID58431586
Molecular FormulaC25H22F6N4O4
Molecular Weight556.46 g/mol
Exact Mass556.15
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCC(O)(C(=O)N1CCN(c2ccc(CC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CC1)C(F)(F)F
InChIInChI=1S/C25H22F6N4O4/c1-23(38,25(29,30)31)22(37)35-11-9-34(10-12-35)18-8-7-15(14-32-18)13-17(36)19-20(24(26,27)28)33-21(39-19)16-5-3-2-4-6-16/h2-8,14,38H,9-13H2,1H3
InChIKeyLJVOQWXOPBCSTJ-UHFFFAOYSA-N
XLogP4.14
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one (CID 58431586) is 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one is CC(O)(C(=O)N1CCN(c2ccc(CC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one?
The InChIKey is LJVOQWXOPBCSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N4O4/c1-23(38,25(29,30)31)22(37)35-11-9-34(10-12-35)18-8-7-15(14-32-18)13-17(36)19-20(24(26,27)28)33-21(39-19)16-5-3-2-4-6-16/h2-8,14,38H,9-13H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one has a molecular weight of 556.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 58431586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).