3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid

C18H22F3NO3 — CID 124701197

IUPAC3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCCN1C(=O)C[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H22F3NO3/c19-18(20,21)15(13-6-2-1-3-7-13)12-16(23)22-11-5-4-8-14(22)9-10-17(24)25/h1-3,6-7,14-15H,4-5,8-12H2,(H,24,25)/t14-,15+/m1/s1
InChIKeyDUXZCOMWGHBGDO-CABCVRRESA-N
MW357.37 g/mol
LogP3.97
Rot. Bonds6

About 3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid

3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid (PubChem CID 124701197) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid
PubChem CID124701197
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCCN1C(=O)C[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H22F3NO3/c19-18(20,21)15(13-6-2-1-3-7-13)12-16(23)22-11-5-4-8-14(22)9-10-17(24)25/h1-3,6-7,14-15H,4-5,8-12H2,(H,24,25)/t14-,15+/m1/s1
InChIKeyDUXZCOMWGHBGDO-CABCVRRESA-N
XLogP3.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid with MolForge

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119632680
3-[(2R)-1-[(3R)-3-acetamido-3-phenylpropanoyl]piperidin-2-yl]propanoic acid
CID 124682286
3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid
CID 120606666
3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid
CID 124682062
3-[1-(phenylcarbamoyl)piperidin-2-yl]propanoic acid
CID 62217135
3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217465
3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217286
3-[(2R)-1-[(2S)-2-(2-fluorophenyl)propanoyl]piperidin-2-yl]propanoic acid
CID 124689702
3-[(2R)-1-[(2R)-2-(2-fluorophenyl)propanoyl]piperidin-2-yl]propanoic acid
CID 124690812
3-[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 125148961
3-[1-(2-phenylpropyl)piperidin-2-yl]propanoic acid
CID 65062535
3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 124696443

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid (CID 124701197) is 3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid is O=C(O)CC[C@H]1CCCCN1C(=O)C[C@@H](c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid?
The InChIKey is DUXZCOMWGHBGDO-CABCVRRESA-N. The full InChI is InChI=1S/C18H22F3NO3/c19-18(20,21)15(13-6-2-1-3-7-13)12-16(23)22-11-5-4-8-14(22)9-10-17(24)25/h1-3,6-7,14-15H,4-5,8-12H2,(H,24,25)/t14-,15+/m1/s1.
What are the key properties of 3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid?
3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid has a molecular weight of 357.37 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 124701197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).