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

C24H31F8NO2 — CID 24964696

IUPAC2-[(2R,4S)-3,3-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H31F8NO2/c1-21(2,3)11-8-18(9-12-22(25,26)27)33-13-10-17(14-19(34)35)23(28,29)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)/t17-,18+,20+/m0/s1
InChIKeyKBACGCXRGIUGMV-NLWGTHIKSA-N
MW517.50 g/mol
LogP7.72
Rot. Bonds8

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

2-[(2R,4S)-3,3-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 24964696) has the molecular formula C24H31F8NO2 and a molecular weight of 517.50 g/mol. Its IUPAC name is 2-[(2R,4S)-3,3-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-3,3-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID24964696
Molecular FormulaC24H31F8NO2
Molecular Weight517.50 g/mol
Exact Mass517.22
IUPAC Name2-[(2R,4S)-3,3-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H31F8NO2/c1-21(2,3)11-8-18(9-12-22(25,26)27)33-13-10-17(14-19(34)35)23(28,29)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)/t17-,18+,20+/m0/s1
InChIKeyKBACGCXRGIUGMV-NLWGTHIKSA-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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-3,3-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2R,4S)-3,3-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 24964696) is 2-[(2R,4S)-3,3-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-3,3-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-3,3-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2R,4S)-3,3-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is KBACGCXRGIUGMV-NLWGTHIKSA-N. The full InChI is InChI=1S/C24H31F8NO2/c1-21(2,3)11-8-18(9-12-22(25,26)27)33-13-10-17(14-19(34)35)23(28,29)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)/t17-,18+,20+/m0/s1.
What are the key properties of 2-[(2R,4S)-3,3-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[(2R,4S)-3,3-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-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-[(2R,4S)-3,3-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 24964696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).