4-(3-amino-3-oxo-1,1-diphenyl-1-piperidin-2-ylpropan-2-yl)benzoic acid

C27H28N2O3 — CID 57117194

IUPAC4-(3-amino-3-oxo-1,1-diphenyl-1-piperidin-2-ylpropan-2-yl)benzoic acid
SMILESNC(=O)C(c1ccc(C(=O)O)cc1)C(c1ccccc1)(c1ccccc1)C1CCCCN1
InChIInChI=1S/C27H28N2O3/c28-25(30)24(19-14-16-20(17-15-19)26(31)32)27(21-9-3-1-4-10-21,22-11-5-2-6-12-22)23-13-7-8-18-29-23/h1-6,9-12,14-17,23-24,29H,7-8,13,18H2,(H2,28,30)(H,31,32)
InChIKeyZTJIAIOQIRKAOP-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.08
Rot. Bonds7

About 4-(3-amino-3-oxo-1,1-diphenyl-1-piperidin-2-ylpropan-2-yl)benzoic acid

4-(3-amino-3-oxo-1,1-diphenyl-1-piperidin-2-ylpropan-2-yl)benzoic acid (PubChem CID 57117194) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-(3-amino-3-oxo-1,1-diphenyl-1-piperidin-2-ylpropan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-amino-3-oxo-1,1-diphenyl-1-piperidin-2-ylpropan-2-yl)benzoic acid
PubChem CID57117194
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name4-(3-amino-3-oxo-1,1-diphenyl-1-piperidin-2-ylpropan-2-yl)benzoic acid
SMILESNC(=O)C(c1ccc(C(=O)O)cc1)C(c1ccccc1)(c1ccccc1)C1CCCCN1
InChIInChI=1S/C27H28N2O3/c28-25(30)24(19-14-16-20(17-15-19)26(31)32)27(21-9-3-1-4-10-21,22-11-5-2-6-12-22)23-13-7-8-18-29-23/h1-6,9-12,14-17,23-24,29H,7-8,13,18H2,(H2,28,30)(H,31,32)
InChIKeyZTJIAIOQIRKAOP-UHFFFAOYSA-N
XLogP4.08
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-3-oxo-1,1-diphenyl-1-piperidin-2-ylpropan-2-yl)benzoic acid?
The IUPAC name of 4-(3-amino-3-oxo-1,1-diphenyl-1-piperidin-2-ylpropan-2-yl)benzoic acid (CID 57117194) is 4-(3-amino-3-oxo-1,1-diphenyl-1-piperidin-2-ylpropan-2-yl)benzoic acid.
What is the SMILES notation for 4-(3-amino-3-oxo-1,1-diphenyl-1-piperidin-2-ylpropan-2-yl)benzoic acid?
The canonical SMILES for 4-(3-amino-3-oxo-1,1-diphenyl-1-piperidin-2-ylpropan-2-yl)benzoic acid is NC(=O)C(c1ccc(C(=O)O)cc1)C(c1ccccc1)(c1ccccc1)C1CCCCN1.
What is the InChIKey of 4-(3-amino-3-oxo-1,1-diphenyl-1-piperidin-2-ylpropan-2-yl)benzoic acid?
The InChIKey is ZTJIAIOQIRKAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c28-25(30)24(19-14-16-20(17-15-19)26(31)32)27(21-9-3-1-4-10-21,22-11-5-2-6-12-22)23-13-7-8-18-29-23/h1-6,9-12,14-17,23-24,29H,7-8,13,18H2,(H2,28,30)(H,31,32).
What are the key properties of 4-(3-amino-3-oxo-1,1-diphenyl-1-piperidin-2-ylpropan-2-yl)benzoic acid?
4-(3-amino-3-oxo-1,1-diphenyl-1-piperidin-2-ylpropan-2-yl)benzoic acid has a molecular weight of 428.53 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-3-oxo-1,1-diphenyl-1-piperidin-2-ylpropan-2-yl)benzoic acid is sourced from PubChem (CID 57117194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).