2-[4,4-difluoro-1-(2,2,9,9-tetramethyldecan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

C28H42F5NO2 — CID 66886543

IUPAC2-[4,4-difluoro-1-(2,2,9,9-tetramethyldecan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)CCCC(CCC(C)(C)C)N1CCC(F)(F)C(CC(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H42F5NO2/c1-25(2,3)14-7-8-21(13-15-26(4,5)6)34-17-16-27(29,30)22(18-23(35)36)24(34)19-9-11-20(12-10-19)28(31,32)33/h9-12,21-22,24H,7-8,13-18H2,1-6H3,(H,35,36)
InChIKeyIFQDVEXEHSLCAP-UHFFFAOYSA-N
MW519.64 g/mol
LogP8.59
Rot. Bonds9

About 2-[4,4-difluoro-1-(2,2,9,9-tetramethyldecan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

2-[4,4-difluoro-1-(2,2,9,9-tetramethyldecan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (PubChem CID 66886543) has the molecular formula C28H42F5NO2 and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-[4,4-difluoro-1-(2,2,9,9-tetramethyldecan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,4-difluoro-1-(2,2,9,9-tetramethyldecan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
PubChem CID66886543
Molecular FormulaC28H42F5NO2
Molecular Weight519.64 g/mol
Exact Mass519.31
IUPAC Name2-[4,4-difluoro-1-(2,2,9,9-tetramethyldecan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)CCCC(CCC(C)(C)C)N1CCC(F)(F)C(CC(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H42F5NO2/c1-25(2,3)14-7-8-21(13-15-26(4,5)6)34-17-16-27(29,30)22(18-23(35)36)24(34)19-9-11-20(12-10-19)28(31,32)33/h9-12,21-22,24H,7-8,13-18H2,1-6H3,(H,35,36)
InChIKeyIFQDVEXEHSLCAP-UHFFFAOYSA-N
XLogP8.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-1-(2,2,9,9-tetramethyldecan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[4,4-difluoro-1-(2,2,9,9-tetramethyldecan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (CID 66886543) is 2-[4,4-difluoro-1-(2,2,9,9-tetramethyldecan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[4,4-difluoro-1-(2,2,9,9-tetramethyldecan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[4,4-difluoro-1-(2,2,9,9-tetramethyldecan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is CC(C)(C)CCCC(CCC(C)(C)C)N1CCC(F)(F)C(CC(=O)O)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4,4-difluoro-1-(2,2,9,9-tetramethyldecan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The InChIKey is IFQDVEXEHSLCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F5NO2/c1-25(2,3)14-7-8-21(13-15-26(4,5)6)34-17-16-27(29,30)22(18-23(35)36)24(34)19-9-11-20(12-10-19)28(31,32)33/h9-12,21-22,24H,7-8,13-18H2,1-6H3,(H,35,36).
What are the key properties of 2-[4,4-difluoro-1-(2,2,9,9-tetramethyldecan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
2-[4,4-difluoro-1-(2,2,9,9-tetramethyldecan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid has a molecular weight of 519.64 g/mol, XLogP of 8.59, 9 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-(2,2,9,9-tetramethyldecan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 66886543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).