2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

C28H31F8NO2 — CID 24752889

IUPAC2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H31F8NO2/c1-25(2,3)13-12-22(17-4-8-19(9-5-17)27(31,32)33)37-15-14-26(29,30)21(16-23(38)39)24(37)18-6-10-20(11-7-18)28(34,35)36/h4-11,21-22,24H,12-16H2,1-3H3,(H,38,39)/t21-,22-,24?/m1/s1
InChIKeyHVEXRARFJILQAG-GNLJQLLCSA-N
MW565.55 g/mol
LogP8.76
Rot. Bonds7

About 2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (PubChem CID 24752889) has the molecular formula C28H31F8NO2 and a molecular weight of 565.55 g/mol. Its IUPAC name is 2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
PubChem CID24752889
Molecular FormulaC28H31F8NO2
Molecular Weight565.55 g/mol
Exact Mass565.22
IUPAC Name2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H31F8NO2/c1-25(2,3)13-12-22(17-4-8-19(9-5-17)27(31,32)33)37-15-14-26(29,30)21(16-23(38)39)24(37)18-6-10-20(11-7-18)28(34,35)36/h4-11,21-22,24H,12-16H2,1-3H3,(H,38,39)/t21-,22-,24?/m1/s1
InChIKeyHVEXRARFJILQAG-GNLJQLLCSA-N
XLogP8.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (CID 24752889) is 2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is CC(C)(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The InChIKey is HVEXRARFJILQAG-GNLJQLLCSA-N. The full InChI is InChI=1S/C28H31F8NO2/c1-25(2,3)13-12-22(17-4-8-19(9-5-17)27(31,32)33)37-15-14-26(29,30)21(16-23(38)39)24(37)18-6-10-20(11-7-18)28(34,35)36/h4-11,21-22,24H,12-16H2,1-3H3,(H,38,39)/t21-,22-,24?/m1/s1.
What are the key properties of 2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid has a molecular weight of 565.55 g/mol, XLogP of 8.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-1-[(1R)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 24752889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).