benzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate

C29H31FN2O3 — CID 67421638

IUPACbenzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
SMILESCCN(C(=O)CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)c1cccc(F)c1
InChIInChI=1S/C29H31FN2O3/c1-2-32(26-15-9-14-25(30)20-26)27(33)21-29(24-12-7-4-8-13-24)16-18-31(19-17-29)28(34)35-22-23-10-5-3-6-11-23/h3-15,20H,2,16-19,21-22H2,1H3
InChIKeyHGWVTVMQYWNEIK-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.94
Rot. Bonds7

About benzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate

benzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 67421638) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is benzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID67421638
Molecular FormulaC29H31FN2O3
Molecular Weight474.58 g/mol
Exact Mass474.23
IUPAC Namebenzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
SMILESCCN(C(=O)CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)c1cccc(F)c1
InChIInChI=1S/C29H31FN2O3/c1-2-32(26-15-9-14-25(30)20-26)27(33)21-29(24-12-7-4-8-13-24)16-18-31(19-17-29)28(34)35-22-23-10-5-3-6-11-23/h3-15,20H,2,16-19,21-22H2,1H3
InChIKeyHGWVTVMQYWNEIK-UHFFFAOYSA-N
XLogP5.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate 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 benzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate (CID 67421638) is benzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate is CCN(C(=O)CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)c1cccc(F)c1.
What is the InChIKey of benzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is HGWVTVMQYWNEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-2-32(26-15-9-14-25(30)20-26)27(33)21-29(24-12-7-4-8-13-24)16-18-31(19-17-29)28(34)35-22-23-10-5-3-6-11-23/h3-15,20H,2,16-19,21-22H2,1H3.
What are the key properties of benzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
benzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(N-ethyl-3-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 67421638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).