3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea

C23H28FN3O2 — CID 171487588

IUPAC3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea
SMILESCN(CC1CCN(CC(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H28FN3O2/c1-26(23(29)25-15-18-5-3-2-4-6-18)16-19-11-13-27(14-12-19)17-22(28)20-7-9-21(24)10-8-20/h2-10,19H,11-17H2,1H3,(H,25,29)
InChIKeyUIOYVCVEMGTEQG-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.56
Rot. Bonds7

About 3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea

3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea (PubChem CID 171487588) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea
PubChem CID171487588
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea
SMILESCN(CC1CCN(CC(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H28FN3O2/c1-26(23(29)25-15-18-5-3-2-4-6-18)16-19-11-13-27(14-12-19)17-22(28)20-7-9-21(24)10-8-20/h2-10,19H,11-17H2,1H3,(H,25,29)
InChIKeyUIOYVCVEMGTEQG-UHFFFAOYSA-N
XLogP3.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea
CID 171487610
1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid
CID 171487627
1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)cyclohexyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid
CID 175555397
1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid
CID 171487647
3-[(4-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
CID 110875744
1-(4-fluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 14677538
1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid
CID 171487661
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665
3-benzyl-1-[[1-(4-fluorobenzoyl)piperidin-4-yl]methyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea
CID 42706172
3-benzyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]urea
CID 107653183
4-fluoro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 63236434
1-[2-(benzylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 52682822

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea?
The IUPAC name of 3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea (CID 171487588) is 3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea?
The canonical SMILES for 3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea is CN(CC1CCN(CC(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea?
The InChIKey is UIOYVCVEMGTEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-26(23(29)25-15-18-5-3-2-4-6-18)16-19-11-13-27(14-12-19)17-22(28)20-7-9-21(24)10-8-20/h2-10,19H,11-17H2,1H3,(H,25,29).
What are the key properties of 3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea?
3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea has a molecular weight of 397.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea is sourced from PubChem (CID 171487588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).