1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one

C25H33F8NO2 — CID 88988059

IUPAC1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one
SMILESCC(=O)C[C@@H]1CCN([C@H](CCC(C)(C)C)CCC(F)(F)F)[C@](O)(c2ccc(C(F)(F)F)cc2)C1(F)F
InChIInChI=1S/C25H33F8NO2/c1-16(35)15-19-11-14-34(20(9-12-21(2,3)4)10-13-22(26,27)28)24(36,23(19,29)30)17-5-7-18(8-6-17)25(31,32)33/h5-8,19-20,36H,9-15H2,1-4H3/t19-,20+,24-/m0/s1
InChIKeyHRIMOUHOFRWPLU-ROKPMTFOSA-N
MW531.53 g/mol
LogP7.32
Rot. Bonds8

About 1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one

1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one (PubChem CID 88988059) has the molecular formula C25H33F8NO2 and a molecular weight of 531.53 g/mol. Its IUPAC name is 1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one
PubChem CID88988059
Molecular FormulaC25H33F8NO2
Molecular Weight531.53 g/mol
Exact Mass531.24
IUPAC Name1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one
SMILESCC(=O)C[C@@H]1CCN([C@H](CCC(C)(C)C)CCC(F)(F)F)[C@](O)(c2ccc(C(F)(F)F)cc2)C1(F)F
InChIInChI=1S/C25H33F8NO2/c1-16(35)15-19-11-14-34(20(9-12-21(2,3)4)10-13-22(26,27)28)24(36,23(19,29)30)17-5-7-18(8-6-17)25(31,32)33/h5-8,19-20,36H,9-15H2,1-4H3/t19-,20+,24-/m0/s1
InChIKeyHRIMOUHOFRWPLU-ROKPMTFOSA-N
XLogP7.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one?
The IUPAC name of 1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one (CID 88988059) is 1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one?
The canonical SMILES for 1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one is CC(=O)C[C@@H]1CCN([C@H](CCC(C)(C)C)CCC(F)(F)F)[C@](O)(c2ccc(C(F)(F)F)cc2)C1(F)F.
What is the InChIKey of 1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one?
The InChIKey is HRIMOUHOFRWPLU-ROKPMTFOSA-N. The full InChI is InChI=1S/C25H33F8NO2/c1-16(35)15-19-11-14-34(20(9-12-21(2,3)4)10-13-22(26,27)28)24(36,23(19,29)30)17-5-7-18(8-6-17)25(31,32)33/h5-8,19-20,36H,9-15H2,1-4H3/t19-,20+,24-/m0/s1.
What are the key properties of 1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one?
1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one has a molecular weight of 531.53 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-3,3-difluoro-2-hydroxy-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one is sourced from PubChem (CID 88988059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).