2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C26H28Cl2F3NO2 — CID 11720456

IUPAC2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESC=C(C)CCC(c1ccc(Cl)cc1Cl)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H28Cl2F3NO2/c1-16(2)3-10-23(21-9-8-20(27)15-22(21)28)32-12-11-17(14-25(33)34)13-24(32)18-4-6-19(7-5-18)26(29,30)31/h4-9,15,17,23-24H,1,3,10-14H2,2H3,(H,33,34)
InChIKeyGDOYQPWFFCWPLH-UHFFFAOYSA-N
MW514.42 g/mol
LogP8.34
Rot. Bonds8

About 2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 11720456) has the molecular formula C26H28Cl2F3NO2 and a molecular weight of 514.42 g/mol. Its IUPAC name is 2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID11720456
Molecular FormulaC26H28Cl2F3NO2
Molecular Weight514.42 g/mol
Exact Mass513.14
IUPAC Name2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESC=C(C)CCC(c1ccc(Cl)cc1Cl)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H28Cl2F3NO2/c1-16(2)3-10-23(21-9-8-20(27)15-22(21)28)32-12-11-17(14-25(33)34)13-24(32)18-4-6-19(7-5-18)26(29,30)31/h4-9,15,17,23-24H,1,3,10-14H2,2H3,(H,33,34)
InChIKeyGDOYQPWFFCWPLH-UHFFFAOYSA-N
XLogP8.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.42
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11548690
2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11548534
2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 91050738
2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201210
2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid
CID 70924559
2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid
CID 91569361
2-[(2S,4R)-1-[(1R)-3-triethylsilyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59274668
2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447335
2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11592055
2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 162582413
2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201231
2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447698

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 11720456) is 2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is C=C(C)CCC(c1ccc(Cl)cc1Cl)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is GDOYQPWFFCWPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2F3NO2/c1-16(2)3-10-23(21-9-8-20(27)15-22(21)28)32-12-11-17(14-25(33)34)13-24(32)18-4-6-19(7-5-18)26(29,30)31/h4-9,15,17,23-24H,1,3,10-14H2,2H3,(H,33,34).
What are the key properties of 2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 514.42 g/mol, XLogP of 8.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2,4-dichlorophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11720456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).