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

C25H36F5NO — CID 59145978

IUPAC1-[(2R,4S)-1-[(4S)-7,7-dimethyloctan-4-yl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one
SMILESCCC[C@@H](CCC(C)(C)C)N1CC[C@@H](CC(C)=O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H36F5NO/c1-6-7-21(12-14-23(3,4)5)31-15-13-20(16-17(2)32)24(26,27)22(31)18-8-10-19(11-9-18)25(28,29)30/h8-11,20-22H,6-7,12-16H2,1-5H3/t20-,21-,22+/m0/s1
InChIKeyJAUMEMGNQYRQGL-FDFHNCONSA-N
MW461.56 g/mol
LogP7.68
Rot. Bonds8

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

1-[(2R,4S)-1-[(4S)-7,7-dimethyloctan-4-yl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one (PubChem CID 59145978) has the molecular formula C25H36F5NO and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[(2R,4S)-1-[(4S)-7,7-dimethyloctan-4-yl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,4S)-1-[(4S)-7,7-dimethyloctan-4-yl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one
PubChem CID59145978
Molecular FormulaC25H36F5NO
Molecular Weight461.56 g/mol
Exact Mass461.27
IUPAC Name1-[(2R,4S)-1-[(4S)-7,7-dimethyloctan-4-yl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one
SMILESCCC[C@@H](CCC(C)(C)C)N1CC[C@@H](CC(C)=O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H36F5NO/c1-6-7-21(12-14-23(3,4)5)31-15-13-20(16-17(2)32)24(26,27)22(31)18-8-10-19(11-9-18)25(28,29)30/h8-11,20-22H,6-7,12-16H2,1-5H3/t20-,21-,22+/m0/s1
InChIKeyJAUMEMGNQYRQGL-FDFHNCONSA-N
XLogP7.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 74374807
methyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 59201204
ethane;1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one
CID 142379007
2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate
CID 154337333
2-[(2S,4R)-1-[(3R)-6,6,6-trifluoro-1-(1-hydroxycyclohexyl)hexan-3-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201269
methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 88988035
2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid
CID 70924559
2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid
CID 91569361
2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201210
tert-butyl 2-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetate
CID 167541486
methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 91178028

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-1-[(4S)-7,7-dimethyloctan-4-yl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one?
The IUPAC name of 1-[(2R,4S)-1-[(4S)-7,7-dimethyloctan-4-yl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one (CID 59145978) is 1-[(2R,4S)-1-[(4S)-7,7-dimethyloctan-4-yl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,4S)-1-[(4S)-7,7-dimethyloctan-4-yl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one?
The canonical SMILES for 1-[(2R,4S)-1-[(4S)-7,7-dimethyloctan-4-yl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one is CCC[C@@H](CCC(C)(C)C)N1CC[C@@H](CC(C)=O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(2R,4S)-1-[(4S)-7,7-dimethyloctan-4-yl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one?
The InChIKey is JAUMEMGNQYRQGL-FDFHNCONSA-N. The full InChI is InChI=1S/C25H36F5NO/c1-6-7-21(12-14-23(3,4)5)31-15-13-20(16-17(2)32)24(26,27)22(31)18-8-10-19(11-9-18)25(28,29)30/h8-11,20-22H,6-7,12-16H2,1-5H3/t20-,21-,22+/m0/s1.
What are the key properties of 1-[(2R,4S)-1-[(4S)-7,7-dimethyloctan-4-yl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one?
1-[(2R,4S)-1-[(4S)-7,7-dimethyloctan-4-yl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one has a molecular weight of 461.56 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-1-[(4S)-7,7-dimethyloctan-4-yl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one is sourced from PubChem (CID 59145978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).