methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

C26H34F3NO2 — CID 162542841

IUPACmethyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESC=C(C)C#CC(CCC(C)C)N1CC[C@@H](CC(=O)OC)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H34F3NO2/c1-18(2)6-12-23(13-7-19(3)4)30-15-14-20(17-25(31)32-5)16-24(30)21-8-10-22(11-9-21)26(27,28)29/h8-11,19-20,23-24H,1,7,13-17H2,2-5H3/t20-,23?,24+/m1/s1
InChIKeyMZVYDAPAYPRPCH-MCGLMZNDSA-N
MW449.56 g/mol
LogP6.41
Rot. Bonds7

About methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 162542841) has the molecular formula C26H34F3NO2 and a molecular weight of 449.56 g/mol. Its IUPAC name is methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
PubChem CID162542841
Molecular FormulaC26H34F3NO2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Namemethyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESC=C(C)C#CC(CCC(C)C)N1CC[C@@H](CC(=O)OC)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H34F3NO2/c1-18(2)6-12-23(13-7-19(3)4)30-15-14-20(17-25(31)32-5)16-24(30)21-8-10-22(11-9-21)26(27,28)29/h8-11,19-20,23-24H,1,7,13-17H2,2-5H3/t20-,23?,24+/m1/s1
InChIKeyMZVYDAPAYPRPCH-MCGLMZNDSA-N
XLogP6.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 162542841) is methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is C=C(C)C#CC(CCC(C)C)N1CC[C@@H](CC(=O)OC)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is MZVYDAPAYPRPCH-MCGLMZNDSA-N. The full InChI is InChI=1S/C26H34F3NO2/c1-18(2)6-12-23(13-7-19(3)4)30-15-14-20(17-25(31)32-5)16-24(30)21-8-10-22(11-9-21)26(27,28)29/h8-11,19-20,23-24H,1,7,13-17H2,2-5H3/t20-,23?,24+/m1/s1.
What are the key properties of methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 449.56 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 162542841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).