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;hydrochloride

C24H32ClF8NO2 — CID 52947827

IUPAC2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid;hydrochloride
SMILESCC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C24H31F8NO2.ClH/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);1H/t17?,18-,20-;/m1./s1
InChIKeyOVHQNOHKTBDEEK-NCVVEQQISA-N
MW553.96 g/mol
LogP8.14
Rot. Bonds8

About 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;hydrochloride

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;hydrochloride (PubChem CID 52947827) has the molecular formula C24H32ClF8NO2 and a molecular weight of 553.96 g/mol. Its IUPAC name is 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;hydrochloride.

Molecular Properties

Compound Name2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid;hydrochloride
PubChem CID52947827
Molecular FormulaC24H32ClF8NO2
Molecular Weight553.96 g/mol
Exact Mass553.20
IUPAC Name2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid;hydrochloride
SMILESCC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C24H31F8NO2.ClH/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);1H/t17?,18-,20-;/m1./s1
InChIKeyOVHQNOHKTBDEEK-NCVVEQQISA-N
XLogP8.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.96
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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;hydrochloride with MolForge

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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-{4'-trifluoromethyl-5-[6-trifluoromethyl-1-(4-trifluoromethyl-benzyl)-piperidin-2-yl]-biphenyl-3-yl}-pentanoic acid
CID 25268344
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-[4-[2-Cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400609
2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201219

Frequently Asked Questions

What is the IUPAC name of 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;hydrochloride?
The IUPAC name of 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;hydrochloride (CID 52947827) is 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;hydrochloride.
What is the SMILES notation for 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;hydrochloride?
The canonical SMILES for 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;hydrochloride is CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of 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;hydrochloride?
The InChIKey is OVHQNOHKTBDEEK-NCVVEQQISA-N. The full InChI is InChI=1S/C24H31F8NO2.ClH/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);1H/t17?,18-,20-;/m1./s1.
What are the key properties of 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;hydrochloride?
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;hydrochloride has a molecular weight of 553.96 g/mol, XLogP of 8.14, 8 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-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid;hydrochloride is sourced from PubChem (CID 52947827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).