2-[(2S,3R)-4,4-difluoro-1-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

C27H40F5NO2 — CID 24964339

IUPAC2-[(2S,3R)-4,4-difluoro-1-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)CCC(CCC(C)(C)C)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H40F5NO2/c1-24(2,3)13-11-20(12-14-25(4,5)6)33-16-15-26(28,29)21(17-22(34)35)23(33)18-7-9-19(10-8-18)27(30,31)32/h7-10,20-21,23H,11-17H2,1-6H3,(H,34,35)/t21-,23?/m1/s1
InChIKeyFVXGRULBLMVTDG-FKHAVUOCSA-N
MW505.61 g/mol
LogP8.20
Rot. Bonds8

About 2-[(2S,3R)-4,4-difluoro-1-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

2-[(2S,3R)-4,4-difluoro-1-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (PubChem CID 24964339) has the molecular formula C27H40F5NO2 and a molecular weight of 505.61 g/mol. Its IUPAC name is 2-[(2S,3R)-4,4-difluoro-1-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-4,4-difluoro-1-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
PubChem CID24964339
Molecular FormulaC27H40F5NO2
Molecular Weight505.61 g/mol
Exact Mass505.30
IUPAC Name2-[(2S,3R)-4,4-difluoro-1-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)CCC(CCC(C)(C)C)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H40F5NO2/c1-24(2,3)13-11-20(12-14-25(4,5)6)33-16-15-26(28,29)21(17-22(34)35)23(33)18-7-9-19(10-8-18)27(30,31)32/h7-10,20-21,23H,11-17H2,1-6H3,(H,34,35)/t21-,23?/m1/s1
InChIKeyFVXGRULBLMVTDG-FKHAVUOCSA-N
XLogP8.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-4,4-difluoro-1-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R)-4,4-difluoro-1-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (CID 24964339) is 2-[(2S,3R)-4,4-difluoro-1-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-4,4-difluoro-1-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R)-4,4-difluoro-1-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is CC(C)(C)CCC(CCC(C)(C)C)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-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The InChIKey is FVXGRULBLMVTDG-FKHAVUOCSA-N. The full InChI is InChI=1S/C27H40F5NO2/c1-24(2,3)13-11-20(12-14-25(4,5)6)33-16-15-26(28,29)21(17-22(34)35)23(33)18-7-9-19(10-8-18)27(30,31)32/h7-10,20-21,23H,11-17H2,1-6H3,(H,34,35)/t21-,23?/m1/s1.
What are the key properties of 2-[(2S,3R)-4,4-difluoro-1-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
2-[(2S,3R)-4,4-difluoro-1-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid has a molecular weight of 505.61 g/mol, XLogP of 8.20, 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-(2,2,8,8-tetramethylnonan-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 24964339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).