benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C27H28FN3O3 — CID 74307056

IUPACbenzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1)OCc1ccccc1
InChIInChI=1S/C27H28FN3O3/c28-23-13-7-8-14-25(23)30-15-17-31(18-16-30)26(32)24(19-21-9-3-1-4-10-21)29-27(33)34-20-22-11-5-2-6-12-22/h1-14,24H,15-20H2,(H,29,33)
InChIKeyGSKPLTOUHBFRAF-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.01
Rot. Bonds7

About benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 74307056) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID74307056
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Namebenzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1)OCc1ccccc1
InChIInChI=1S/C27H28FN3O3/c28-23-13-7-8-14-25(23)30-15-17-31(18-16-30)26(32)24(19-21-9-3-1-4-10-21)29-27(33)34-20-22-11-5-2-6-12-22/h1-14,24H,15-20H2,(H,29,33)
InChIKeyGSKPLTOUHBFRAF-UHFFFAOYSA-N
XLogP4.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31806428
benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 20716036
benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 16748952
N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 45370048
benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46432147
4-fluoro-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30143593
2-[1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715659
benzyl N-[(2S)-1-[3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71889018
benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 67385153
benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 97082585
[(2R)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 30475916
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 74307056) is benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(NC(Cc1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is GSKPLTOUHBFRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c28-23-13-7-8-14-25(23)30-15-17-31(18-16-30)26(32)24(19-21-9-3-1-4-10-21)29-27(33)34-20-22-11-5-2-6-12-22/h1-14,24H,15-20H2,(H,29,33).
What are the key properties of benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 461.54 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 74307056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).