2-[(2S,3R)-4,4-difluoro-1-[(Z,4S)-2,2,7,7-tetramethyloct-5-en-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

C26H36F5NO2 — CID 59145979

IUPAC2-[(2S,3R)-4,4-difluoro-1-[(Z,4S)-2,2,7,7-tetramethyloct-5-en-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)/C=C\[C@H](CC(C)(C)C)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H36F5NO2/c1-23(2,3)12-11-19(16-24(4,5)6)32-14-13-25(27,28)20(15-21(33)34)22(32)17-7-9-18(10-8-17)26(29,30)31/h7-12,19-20,22H,13-16H2,1-6H3,(H,33,34)/b12-11-/t19-,20-,22?/m1/s1
InChIKeyHKFFAMVFEBWNRM-MDOIEQAKSA-N
MW489.57 g/mol
LogP7.59
Rot. Bonds6

About 2-[(2S,3R)-4,4-difluoro-1-[(Z,4S)-2,2,7,7-tetramethyloct-5-en-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

2-[(2S,3R)-4,4-difluoro-1-[(Z,4S)-2,2,7,7-tetramethyloct-5-en-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (PubChem CID 59145979) has the molecular formula C26H36F5NO2 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[(2S,3R)-4,4-difluoro-1-[(Z,4S)-2,2,7,7-tetramethyloct-5-en-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-4,4-difluoro-1-[(Z,4S)-2,2,7,7-tetramethyloct-5-en-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
PubChem CID59145979
Molecular FormulaC26H36F5NO2
Molecular Weight489.57 g/mol
Exact Mass489.27
IUPAC Name2-[(2S,3R)-4,4-difluoro-1-[(Z,4S)-2,2,7,7-tetramethyloct-5-en-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)/C=C\[C@H](CC(C)(C)C)N1CCC(F)(F)[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H36F5NO2/c1-23(2,3)12-11-19(16-24(4,5)6)32-14-13-25(27,28)20(15-21(33)34)22(32)17-7-9-18(10-8-17)26(29,30)31/h7-12,19-20,22H,13-16H2,1-6H3,(H,33,34)/b12-11-/t19-,20-,22?/m1/s1
InChIKeyHKFFAMVFEBWNRM-MDOIEQAKSA-N
XLogP7.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-4,4-difluoro-1-[(Z,4S)-2,2,7,7-tetramethyloct-5-en-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R)-4,4-difluoro-1-[(Z,4S)-2,2,7,7-tetramethyloct-5-en-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (CID 59145979) is 2-[(2S,3R)-4,4-difluoro-1-[(Z,4S)-2,2,7,7-tetramethyloct-5-en-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-4,4-difluoro-1-[(Z,4S)-2,2,7,7-tetramethyloct-5-en-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R)-4,4-difluoro-1-[(Z,4S)-2,2,7,7-tetramethyloct-5-en-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is CC(C)(C)/C=C\[C@H](CC(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-[(Z,4S)-2,2,7,7-tetramethyloct-5-en-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The InChIKey is HKFFAMVFEBWNRM-MDOIEQAKSA-N. The full InChI is InChI=1S/C26H36F5NO2/c1-23(2,3)12-11-19(16-24(4,5)6)32-14-13-25(27,28)20(15-21(33)34)22(32)17-7-9-18(10-8-17)26(29,30)31/h7-12,19-20,22H,13-16H2,1-6H3,(H,33,34)/b12-11-/t19-,20-,22?/m1/s1.
What are the key properties of 2-[(2S,3R)-4,4-difluoro-1-[(Z,4S)-2,2,7,7-tetramethyloct-5-en-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
2-[(2S,3R)-4,4-difluoro-1-[(Z,4S)-2,2,7,7-tetramethyloct-5-en-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid has a molecular weight of 489.57 g/mol, XLogP of 7.59, 6 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-[(Z,4S)-2,2,7,7-tetramethyloct-5-en-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 59145979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).