3-[[4-[1-amino-2-oxo-3-[3-(trifluoromethyl)anilino]propyl]piperidin-1-yl]methyl]benzoic acid

C23H26F3N3O3 — CID 57035097

IUPAC3-[[4-[1-amino-2-oxo-3-[3-(trifluoromethyl)anilino]propyl]piperidin-1-yl]methyl]benzoic acid
SMILESNC(C(=O)CNc1cccc(C(F)(F)F)c1)C1CCN(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C23H26F3N3O3/c24-23(25,26)18-5-2-6-19(12-18)28-13-20(30)21(27)16-7-9-29(10-8-16)14-15-3-1-4-17(11-15)22(31)32/h1-6,11-12,16,21,28H,7-10,13-14,27H2,(H,31,32)
InChIKeyHTWBCLMSWIMOPY-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.62
Rot. Bonds8

About 3-[[4-[1-amino-2-oxo-3-[3-(trifluoromethyl)anilino]propyl]piperidin-1-yl]methyl]benzoic acid

3-[[4-[1-amino-2-oxo-3-[3-(trifluoromethyl)anilino]propyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 57035097) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3-[[4-[1-amino-2-oxo-3-[3-(trifluoromethyl)anilino]propyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[1-amino-2-oxo-3-[3-(trifluoromethyl)anilino]propyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID57035097
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name3-[[4-[1-amino-2-oxo-3-[3-(trifluoromethyl)anilino]propyl]piperidin-1-yl]methyl]benzoic acid
SMILESNC(C(=O)CNc1cccc(C(F)(F)F)c1)C1CCN(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C23H26F3N3O3/c24-23(25,26)18-5-2-6-19(12-18)28-13-20(30)21(27)16-7-9-29(10-8-16)14-15-3-1-4-17(11-15)22(31)32/h1-6,11-12,16,21,28H,7-10,13-14,27H2,(H,31,32)
InChIKeyHTWBCLMSWIMOPY-UHFFFAOYSA-N
XLogP3.62
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-amino-2-oxo-3-[3-(trifluoromethyl)anilino]propyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[1-amino-2-oxo-3-[3-(trifluoromethyl)anilino]propyl]piperidin-1-yl]methyl]benzoic acid (CID 57035097) is 3-[[4-[1-amino-2-oxo-3-[3-(trifluoromethyl)anilino]propyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[1-amino-2-oxo-3-[3-(trifluoromethyl)anilino]propyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[1-amino-2-oxo-3-[3-(trifluoromethyl)anilino]propyl]piperidin-1-yl]methyl]benzoic acid is NC(C(=O)CNc1cccc(C(F)(F)F)c1)C1CCN(Cc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[4-[1-amino-2-oxo-3-[3-(trifluoromethyl)anilino]propyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is HTWBCLMSWIMOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c24-23(25,26)18-5-2-6-19(12-18)28-13-20(30)21(27)16-7-9-29(10-8-16)14-15-3-1-4-17(11-15)22(31)32/h1-6,11-12,16,21,28H,7-10,13-14,27H2,(H,31,32).
What are the key properties of 3-[[4-[1-amino-2-oxo-3-[3-(trifluoromethyl)anilino]propyl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[1-amino-2-oxo-3-[3-(trifluoromethyl)anilino]propyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 449.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-amino-2-oxo-3-[3-(trifluoromethyl)anilino]propyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 57035097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).