(2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid

C32H34F3NO2 — CID 162586476

IUPAC(2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid
SMILESCC(C)=C[C@@H](C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCCCC2CCc2ccccc2)c1
InChIInChI=1S/C32H34F3NO2/c1-22(2)18-30(31(37)38)26-19-25(24-12-14-27(15-13-24)32(33,34)35)20-29(21-26)36-17-7-6-10-28(36)16-11-23-8-4-3-5-9-23/h3-5,8-9,12-15,18-21,28,30H,6-7,10-11,16-17H2,1-2H3,(H,37,38)/t28?,30-/m1/s1
InChIKeyJMKNZMBCHNVGFQ-FUJFQHJFSA-N
MW521.62 g/mol
LogP8.50
Rot. Bonds8

About (2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid

(2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid (PubChem CID 162586476) has the molecular formula C32H34F3NO2 and a molecular weight of 521.62 g/mol. Its IUPAC name is (2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid
PubChem CID162586476
Molecular FormulaC32H34F3NO2
Molecular Weight521.62 g/mol
Exact Mass521.25
IUPAC Name(2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid
SMILESCC(C)=C[C@@H](C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCCCC2CCc2ccccc2)c1
InChIInChI=1S/C32H34F3NO2/c1-22(2)18-30(31(37)38)26-19-25(24-12-14-27(15-13-24)32(33,34)35)20-29(21-26)36-17-7-6-10-28(36)16-11-23-8-4-3-5-9-23/h3-5,8-9,12-15,18-21,28,30H,6-7,10-11,16-17H2,1-2H3,(H,37,38)/t28?,30-/m1/s1
InChIKeyJMKNZMBCHNVGFQ-FUJFQHJFSA-N
XLogP8.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic 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

3-[3-(2-ethylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(2-methylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]hexan-2-one
CID 91370234
1-phenyl-2-(2-phenylethyl)pyrrolidine
CID 10922989
2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde
CID 161121216
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid
CID 25267637
[(2S)-1-(4-phenylphenyl)pyrrolidin-2-yl]methanol;5-(trifluoromethyl)-1H-pyridin-2-one
CID 156815461
3-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 62648788
(2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 11548993
2-methoxyethyl (2R)-2-(2-phenylethyl)piperidine-1-carboxylate
CID 95724358
3-[1-(4-fluorophenyl)piperidin-2-yl]propanoic acid
CID 117028139
4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 66698264
2-[1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51348447
(1-methylpyrrol-2-yl)-[(2S)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97084722

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid?
The IUPAC name of (2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid (CID 162586476) is (2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid?
The canonical SMILES for (2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid is CC(C)=C[C@@H](C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCCCC2CCc2ccccc2)c1.
What is the InChIKey of (2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid?
The InChIKey is JMKNZMBCHNVGFQ-FUJFQHJFSA-N. The full InChI is InChI=1S/C32H34F3NO2/c1-22(2)18-30(31(37)38)26-19-25(24-12-14-27(15-13-24)32(33,34)35)20-29(21-26)36-17-7-6-10-28(36)16-11-23-8-4-3-5-9-23/h3-5,8-9,12-15,18-21,28,30H,6-7,10-11,16-17H2,1-2H3,(H,37,38)/t28?,30-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid?
(2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid has a molecular weight of 521.62 g/mol, XLogP of 8.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[3-[2-(2-phenylethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pent-3-enoic acid is sourced from PubChem (CID 162586476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).