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

C25H28F5NO2 — CID 24963623

IUPAC2-[(2S,3R)-1-[(5S)-2,8-dimethylnona-1,8-dien-3-yn-5-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESC=C(C)C#C[C@H](CCC(=C)C)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H28F5NO2/c1-16(2)5-11-20(12-6-17(3)4)31-14-13-24(26,27)21(15-22(32)33)23(31)18-7-9-19(10-8-18)25(28,29)30/h7-10,20-21,23H,1,3,5,11,13-15H2,2,4H3,(H,32,33)/t20-,21+,23?/m0/s1
InChIKeyIOAPQEMMZLYTOI-ZOAFEQKISA-N
MW469.49 g/mol
LogP6.48
Rot. Bonds7

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

2-[(2S,3R)-1-[(5S)-2,8-dimethylnona-1,8-dien-3-yn-5-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (PubChem CID 24963623) has the molecular formula C25H28F5NO2 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[(2S,3R)-1-[(5S)-2,8-dimethylnona-1,8-dien-3-yn-5-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-1-[(5S)-2,8-dimethylnona-1,8-dien-3-yn-5-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
PubChem CID24963623
Molecular FormulaC25H28F5NO2
Molecular Weight469.49 g/mol
Exact Mass469.20
IUPAC Name2-[(2S,3R)-1-[(5S)-2,8-dimethylnona-1,8-dien-3-yn-5-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESC=C(C)C#C[C@H](CCC(=C)C)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H28F5NO2/c1-16(2)5-11-20(12-6-17(3)4)31-14-13-24(26,27)21(15-22(32)33)23(31)18-7-9-19(10-8-18)25(28,29)30/h7-10,20-21,23H,1,3,5,11,13-15H2,2,4H3,(H,32,33)/t20-,21+,23?/m0/s1
InChIKeyIOAPQEMMZLYTOI-ZOAFEQKISA-N
XLogP6.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-1-[(5S)-2,8-dimethylnona-1,8-dien-3-yn-5-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R)-1-[(5S)-2,8-dimethylnona-1,8-dien-3-yn-5-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (CID 24963623) is 2-[(2S,3R)-1-[(5S)-2,8-dimethylnona-1,8-dien-3-yn-5-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-1-[(5S)-2,8-dimethylnona-1,8-dien-3-yn-5-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R)-1-[(5S)-2,8-dimethylnona-1,8-dien-3-yn-5-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is C=C(C)C#C[C@H](CCC(=C)C)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,3R)-1-[(5S)-2,8-dimethylnona-1,8-dien-3-yn-5-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The InChIKey is IOAPQEMMZLYTOI-ZOAFEQKISA-N. The full InChI is InChI=1S/C25H28F5NO2/c1-16(2)5-11-20(12-6-17(3)4)31-14-13-24(26,27)21(15-22(32)33)23(31)18-7-9-19(10-8-18)25(28,29)30/h7-10,20-21,23H,1,3,5,11,13-15H2,2,4H3,(H,32,33)/t20-,21+,23?/m0/s1.
What are the key properties of 2-[(2S,3R)-1-[(5S)-2,8-dimethylnona-1,8-dien-3-yn-5-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
2-[(2S,3R)-1-[(5S)-2,8-dimethylnona-1,8-dien-3-yn-5-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid has a molecular weight of 469.49 g/mol, XLogP of 6.48, 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-[(5S)-2,8-dimethylnona-1,8-dien-3-yn-5-yl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 24963623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).