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

C26H29F3INO2 — CID 11548690

IUPAC2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESC=C(C)CCC(c1ccc(I)cc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H29F3INO2/c1-17(2)3-12-23(19-6-10-22(30)11-7-19)31-14-13-18(16-25(32)33)15-24(31)20-4-8-21(9-5-20)26(27,28)29/h4-11,18,23-24H,1,3,12-16H2,2H3,(H,32,33)
InChIKeyBPIUZJJFOBBNRQ-UHFFFAOYSA-N
MW571.42 g/mol
LogP7.64
Rot. Bonds8

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

2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 11548690) has the molecular formula C26H29F3INO2 and a molecular weight of 571.42 g/mol. Its IUPAC name is 2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID11548690
Molecular FormulaC26H29F3INO2
Molecular Weight571.42 g/mol
Exact Mass571.12
IUPAC Name2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESC=C(C)CCC(c1ccc(I)cc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H29F3INO2/c1-17(2)3-12-23(19-6-10-22(30)11-7-19)31-14-13-18(16-25(32)33)15-24(31)20-4-8-21(9-5-20)26(27,28)29/h4-11,18,23-24H,1,3,12-16H2,2H3,(H,32,33)
InChIKeyBPIUZJJFOBBNRQ-UHFFFAOYSA-N
XLogP7.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.42
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 11548690) is 2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is C=C(C)CCC(c1ccc(I)cc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is BPIUZJJFOBBNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3INO2/c1-17(2)3-12-23(19-6-10-22(30)11-7-19)31-14-13-18(16-25(32)33)15-24(31)20-4-8-21(9-5-20)26(27,28)29/h4-11,18,23-24H,1,3,12-16H2,2H3,(H,32,33).
What are the key properties of 2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 571.42 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-iodophenyl)-4-methylpent-4-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11548690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).