2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

C24H31F8NO2 — CID 74374807

IUPAC2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)C(CC(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H31F8NO2/c1-21(2,3)10-8-17(9-11-23(27,28)29)33-13-12-22(25,26)18(14-19(34)35)20(33)15-4-6-16(7-5-15)24(30,31)32/h4-7,17-18,20H,8-14H2,1-3H3,(H,34,35)
InChIKeyMNZOWHRBLOXBBE-UHFFFAOYSA-N
MW517.50 g/mol
LogP7.72
Rot. Bonds8

About 2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (PubChem CID 74374807) has the molecular formula C24H31F8NO2 and a molecular weight of 517.50 g/mol. Its IUPAC name is 2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
PubChem CID74374807
Molecular FormulaC24H31F8NO2
Molecular Weight517.50 g/mol
Exact Mass517.22
IUPAC Name2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)C(CC(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H31F8NO2/c1-21(2,3)10-8-17(9-11-23(27,28)29)33-13-12-22(25,26)18(14-19(34)35)20(33)15-4-6-16(7-5-15)24(30,31)32/h4-7,17-18,20H,8-14H2,1-3H3,(H,34,35)
InChIKeyMNZOWHRBLOXBBE-UHFFFAOYSA-N
XLogP7.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 59145990
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
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
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-[(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-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
CID 87190887
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
2-[1-[4,4-dimethyl-5-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
CID 87617294
2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201231
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
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
2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59274668

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The IUPAC name of 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) is 2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)C(CC(=O)O)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The InChIKey is MNZOWHRBLOXBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F8NO2/c1-21(2,3)10-8-17(9-11-23(27,28)29)33-13-12-22(25,26)18(14-19(34)35)20(33)15-4-6-16(7-5-15)24(30,31)32/h4-7,17-18,20H,8-14H2,1-3H3,(H,34,35).
What are the key properties of 2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid has a molecular weight of 517.50 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 74374807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).