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

C29H31FN2O3 — CID 67428022

IUPACbenzyl 4-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
SMILESCCN(C(=O)CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H31FN2O3/c1-2-32(26-15-13-25(30)14-16-26)27(33)21-29(24-11-7-4-8-12-24)17-19-31(20-18-29)28(34)35-22-23-9-5-3-6-10-23/h3-16H,2,17-22H2,1H3
InChIKeyZIRHXFHVSZGENN-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.94
Rot. Bonds7

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

benzyl 4-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 67428022) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is benzyl 4-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID67428022
Molecular FormulaC29H31FN2O3
Molecular Weight474.58 g/mol
Exact Mass474.23
IUPAC Namebenzyl 4-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
SMILESCCN(C(=O)CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H31FN2O3/c1-2-32(26-15-13-25(30)14-16-26)27(33)21-29(24-11-7-4-8-12-24)17-19-31(20-18-29)28(34)35-22-23-9-5-3-6-10-23/h3-16H,2,17-22H2,1H3
InChIKeyZIRHXFHVSZGENN-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

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Related Compounds

3-[3-(2-Fluorophenyl)phenyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 25181744
6-Allyl-3-(2',4'-difluorobiphenyl-3-yl)-6-phenyl-1,3-oxazinan-2-one
CID 25182139
3-(Biphenyl-3-yl)-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 25183175
3-[3-(4-Fluorophenyl)phenyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 25183604
3-[3-(2,4-Difluorophenyl)phenyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 25183753
(+/-)-benzyl 2-methyl-4-(N-phenylacetamido)-3,4-dihydroquinoline-1(2H)-carboxylate
CID 46878931
3-[3-(3-Fluorophenyl)phenyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 53474286
2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-oxo-1-phenylethyl acetate
CID 2930820
2-[4-(2-Fluorophenyl)piperazin-1-yl]-2-oxo-1-phenylethyl acetate
CID 2932443
Benzyl 4-[4-(3-cyanophenyl)phenyl]-4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-1-carboxylate
CID 44412624
2-[4-(dimethylamino)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 118353172
3-o-Tolylcarbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid benzyl ester
CID 3113596

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate (CID 67428022) is benzyl 4-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate is CCN(C(=O)CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of benzyl 4-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is ZIRHXFHVSZGENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-2-32(26-15-13-25(30)14-16-26)27(33)21-29(24-11-7-4-8-12-24)17-19-31(20-18-29)28(34)35-22-23-9-5-3-6-10-23/h3-16H,2,17-22H2,1H3.
What are the key properties of benzyl 4-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
benzyl 4-[2-(N-ethyl-4-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-4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 67428022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).