2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne

C24H32F3NO2 — CID 143569584

IUPAC2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne
SMILESC#CC(=C)C.CC(C)(C)CN1CCC(CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO2.C5H6/c1-18(2,3)12-23-9-8-13(11-17(24)25)10-16(23)14-4-6-15(7-5-14)19(20,21)22;1-4-5(2)3/h4-7,13,16H,8-12H2,1-3H3,(H,24,25);1H,2H2,3H3/t13?,16-;/m0./s1
InChIKeyMGZUAGGQELBNJI-GPPWNDLUSA-N
MW423.52 g/mol
LogP6.18
Rot. Bonds4

About 2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne

2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne (PubChem CID 143569584) has the molecular formula C24H32F3NO2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne.

Molecular Properties

Compound Name2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne
PubChem CID143569584
Molecular FormulaC24H32F3NO2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne
SMILESC#CC(=C)C.CC(C)(C)CN1CCC(CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO2.C5H6/c1-18(2,3)12-23-9-8-13(11-17(24)25)10-16(23)14-4-6-15(7-5-14)19(20,21)22;1-4-5(2)3/h4-7,13,16H,8-12H2,1-3H3,(H,24,25);1H,2H2,3H3/t13?,16-;/m0./s1
InChIKeyMGZUAGGQELBNJI-GPPWNDLUSA-N
XLogP6.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne?
The IUPAC name of 2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne (CID 143569584) is 2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne.
What is the SMILES notation for 2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne?
The canonical SMILES for 2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne is C#CC(=C)C.CC(C)(C)CN1CCC(CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne?
The InChIKey is MGZUAGGQELBNJI-GPPWNDLUSA-N. The full InChI is InChI=1S/C19H26F3NO2.C5H6/c1-18(2,3)12-23-9-8-13(11-17(24)25)10-16(23)14-4-6-15(7-5-14)19(20,21)22;1-4-5(2)3/h4-7,13,16H,8-12H2,1-3H3,(H,24,25);1H,2H2,3H3/t13?,16-;/m0./s1.
What are the key properties of 2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne?
2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne has a molecular weight of 423.52 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne is sourced from PubChem (CID 143569584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).