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

C30H29F6NO2 — CID 71461773

IUPAC2-[4-[(4-methylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H29F6NO2/c1-18-13-15-37(16-14-18)27(21-5-10-24(11-6-21)30(34,35)36)25-12-7-22(19(2)28(38)39)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,38,39)
InChIKeyGEKJZAWVFTZWSW-UHFFFAOYSA-N
MW549.56 g/mol
LogP8.40
Rot. Bonds6

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

2-[4-[(4-methylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 71461773) has the molecular formula C30H29F6NO2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 2-[4-[(4-methylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-methylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID71461773
Molecular FormulaC30H29F6NO2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Name2-[4-[(4-methylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H29F6NO2/c1-18-13-15-37(16-14-18)27(21-5-10-24(11-6-21)30(34,35)36)25-12-7-22(19(2)28(38)39)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,38,39)
InChIKeyGEKJZAWVFTZWSW-UHFFFAOYSA-N
XLogP8.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(4-methylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]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

2-Diphenylacetyl-5-pentyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10455982
2-[(2S,3R)-4,4-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963621
2-[(2S,3R)-1-(2,8-dimethylnonan-5-yl)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963625
2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 24964342
4-Methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25229643
4-Methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25266244
4-Methyl-2-{4'-trifluoromethyl-5-[6-trifluoromethyl-1-(4-trifluoromethyl-benzyl)-piperidin-2-yl]-biphenyl-3-yl}-pentanoic acid
CID 25268344
4-Methyl-2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25269062
(alphaR)-alpha-Methyl-4'-(trifluoromethyl)-6-[(R)-alpha-(4-methylpiperidino)-4-fluorobenzyl]biphenyl-3-acetic acid
CID 53493001
2-[4-[3,3-Dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 54768039
2-[4-[4-Methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57390156
2-[4-[Cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400608

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(4-methylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 71461773) is 2-[4-[(4-methylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(4-methylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(4-methylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is CC1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[(4-methylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is GEKJZAWVFTZWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6NO2/c1-18-13-15-37(16-14-18)27(21-5-10-24(11-6-21)30(34,35)36)25-12-7-22(19(2)28(38)39)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,38,39).
What are the key properties of 2-[4-[(4-methylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
2-[4-[(4-methylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 549.56 g/mol, XLogP of 8.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 71461773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).