2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid

C29H30F4NO2P — CID 91161082

IUPAC2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid
SMILESCC1CCN(C(c2ccc(F)cc2)c2ccc(C(C)C(=O)O)cc2Pc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H30F4NO2P/c1-18-13-15-34(16-14-18)27(20-3-8-23(30)9-4-20)25-12-5-21(19(2)28(35)36)17-26(25)37-24-10-6-22(7-11-24)29(31,32)33/h3-12,17-19,27,37H,13-16H2,1-2H3,(H,35,36)
InChIKeyJXOFMXMGEHWOOU-UHFFFAOYSA-N
MW531.53 g/mol
LogP6.48
Rot. Bonds7

About 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid

2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid (PubChem CID 91161082) has the molecular formula C29H30F4NO2P and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid
PubChem CID91161082
Molecular FormulaC29H30F4NO2P
Molecular Weight531.53 g/mol
Exact Mass531.20
IUPAC Name2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid
SMILESCC1CCN(C(c2ccc(F)cc2)c2ccc(C(C)C(=O)O)cc2Pc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H30F4NO2P/c1-18-13-15-34(16-14-18)27(20-3-8-23(30)9-4-20)25-12-5-21(19(2)28(35)36)17-26(25)37-24-10-6-22(7-11-24)29(31,32)33/h3-12,17-19,27,37H,13-16H2,1-2H3,(H,35,36)
InChIKeyJXOFMXMGEHWOOU-UHFFFAOYSA-N
XLogP6.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 97289132
(2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid
CID 91257890
2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid
CID 71460061
1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4241880
2-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)acetic acid
CID 84747093
1-[(3-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4010746
1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4619215
1-[thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4653143
3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine
CID 86887618
1-[(2,5-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3281200
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3946600

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid?
The IUPAC name of 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid (CID 91161082) is 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid?
The canonical SMILES for 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid is CC1CCN(C(c2ccc(F)cc2)c2ccc(C(C)C(=O)O)cc2Pc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid?
The InChIKey is JXOFMXMGEHWOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4NO2P/c1-18-13-15-34(16-14-18)27(20-3-8-23(30)9-4-20)25-12-5-21(19(2)28(35)36)17-26(25)37-24-10-6-22(7-11-24)29(31,32)33/h3-12,17-19,27,37H,13-16H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid?
2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid has a molecular weight of 531.53 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid is sourced from PubChem (CID 91161082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).