3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid

C25H28F4N2O3 — CID 72543794

IUPAC3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid
SMILESC[C@H]([C@H](C(=O)Nc1cc(CCC(=O)O)ccc1F)N1CCC(c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C25H28F4N2O3/c1-16(25(27,28)29)23(31-13-11-19(12-14-31)18-5-3-2-4-6-18)24(34)30-21-15-17(7-9-20(21)26)8-10-22(32)33/h2-7,9,15-16,19,23H,8,10-14H2,1H3,(H,30,34)(H,32,33)/t16-,23-/m1/s1
InChIKeyWCTZVOGJYFKLMF-WAIKUNEKSA-N
MW480.50 g/mol
LogP5.23
Rot. Bonds8

About 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid

3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid (PubChem CID 72543794) has the molecular formula C25H28F4N2O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid
PubChem CID72543794
Molecular FormulaC25H28F4N2O3
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC Name3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid
SMILESC[C@H]([C@H](C(=O)Nc1cc(CCC(=O)O)ccc1F)N1CCC(c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C25H28F4N2O3/c1-16(25(27,28)29)23(31-13-11-19(12-14-31)18-5-3-2-4-6-18)24(34)30-21-15-17(7-9-20(21)26)8-10-22(32)33/h2-7,9,15-16,19,23H,8,10-14H2,1H3,(H,30,34)(H,32,33)/t16-,23-/m1/s1
InChIKeyWCTZVOGJYFKLMF-WAIKUNEKSA-N
XLogP5.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]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

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid (CID 72543794) is 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid is C[C@H]([C@H](C(=O)Nc1cc(CCC(=O)O)ccc1F)N1CCC(c2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid?
The InChIKey is WCTZVOGJYFKLMF-WAIKUNEKSA-N. The full InChI is InChI=1S/C25H28F4N2O3/c1-16(25(27,28)29)23(31-13-11-19(12-14-31)18-5-3-2-4-6-18)24(34)30-21-15-17(7-9-20(21)26)8-10-22(32)33/h2-7,9,15-16,19,23H,8,10-14H2,1H3,(H,30,34)(H,32,33)/t16-,23-/m1/s1.
What are the key properties of 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid?
3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid has a molecular weight of 480.50 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylpiperidin-1-yl)butanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 72543794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).