2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

C24H27F8NO2 — CID 46225339

IUPAC2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H27F8NO2/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,9,11-14H2,1-3H3,(H,34,35)/t17?,18-,20?/m1/s1
InChIKeyIALNJMQIZBSHQV-QPIRBTGLSA-N
MW513.47 g/mol
LogP6.94
Rot. Bonds6

About 2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (PubChem CID 46225339) has the molecular formula C24H27F8NO2 and a molecular weight of 513.47 g/mol. Its IUPAC name is 2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
PubChem CID46225339
Molecular FormulaC24H27F8NO2
Molecular Weight513.47 g/mol
Exact Mass513.19
IUPAC Name2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H27F8NO2/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,9,11-14H2,1-3H3,(H,34,35)/t17?,18-,20?/m1/s1
InChIKeyIALNJMQIZBSHQV-QPIRBTGLSA-N
XLogP6.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3R)-4,4-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963621
2-[(2S,3R)-1-(2,8-dimethylnonan-5-yl)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963625
2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 24964342
2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid
CID 24964343
{(2R,4S)-1-[(1R)-4,4-dimethyl-1-(3,3,3-trifluoropropyl)pentyl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl}acetic acid
CID 24964696
4-Methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25229643
4-Methyl-2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25269062
2-[4-[3,3-Dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 54768039
2-[4-[4-Methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57390156
2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201219
2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 46225360
2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid
CID 46225361

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (CID 46225339) is 2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The InChIKey is IALNJMQIZBSHQV-QPIRBTGLSA-N. The full InChI is InChI=1S/C24H27F8NO2/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,9,11-14H2,1-3H3,(H,34,35)/t17?,18-,20?/m1/s1.
What are the key properties of 2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid has a molecular weight of 513.47 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 46225339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).