ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate

C29H31FN2O3 — CID 13281046

IUPACethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)NC(c2ccc(F)cc2)c2ccccc2N2CCCCC2)cc1
InChIInChI=1S/C29H31FN2O3/c1-2-35-29(34)23-12-10-21(11-13-23)20-27(33)31-28(22-14-16-24(30)17-15-22)25-8-4-5-9-26(25)32-18-6-3-7-19-32/h4-5,8-17,28H,2-3,6-7,18-20H2,1H3,(H,31,33)
InChIKeyAMZVIFZPEILILG-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.44
Rot. Bonds8

About ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate

ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate (PubChem CID 13281046) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate
PubChem CID13281046
Molecular FormulaC29H31FN2O3
Molecular Weight474.58 g/mol
Exact Mass474.23
IUPAC Nameethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)NC(c2ccc(F)cc2)c2ccccc2N2CCCCC2)cc1
InChIInChI=1S/C29H31FN2O3/c1-2-35-29(34)23-12-10-21(11-13-23)20-27(33)31-28(22-14-16-24(30)17-15-22)25-8-4-5-9-26(25)32-18-6-3-7-19-32/h4-5,8-17,28H,2-3,6-7,18-20H2,1H3,(H,31,33)
InChIKeyAMZVIFZPEILILG-UHFFFAOYSA-N
XLogP5.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate with MolForge

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Related Compounds

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4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
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ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate
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ethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate
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ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate
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methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate
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4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzamide
CID 54161332
ethyl 4-[1-amino-1-oxo-4-phenyl-3-(2-piperidin-1-ylphenyl)butan-2-yl]benzoate
CID 70417081
4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
CID 10501610
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate?
The IUPAC name of ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate (CID 13281046) is ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate?
The canonical SMILES for ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate is CCOC(=O)c1ccc(CC(=O)NC(c2ccc(F)cc2)c2ccccc2N2CCCCC2)cc1.
What is the InChIKey of ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate?
The InChIKey is AMZVIFZPEILILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-2-35-29(34)23-12-10-21(11-13-23)20-27(33)31-28(22-14-16-24(30)17-15-22)25-8-4-5-9-26(25)32-18-6-3-7-19-32/h4-5,8-17,28H,2-3,6-7,18-20H2,1H3,(H,31,33).
What are the key properties of ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate?
ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate has a molecular weight of 474.58 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate is sourced from PubChem (CID 13281046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).