1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea

C23H26F2N4O3 — CID 56516014

IUPAC1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H26F2N4O3/c1-27(16-17-5-3-2-4-6-17)23(32)26-10-9-21(30)28-11-13-29(14-12-28)22(31)18-7-8-19(24)20(25)15-18/h2-8,15H,9-14,16H2,1H3,(H,26,32)
InChIKeyFKBTZNDZKJQCHA-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.48
Rot. Bonds6

About 1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea

1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea (PubChem CID 56516014) has the molecular formula C23H26F2N4O3 and a molecular weight of 444.48 g/mol. Its IUPAC name is 1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea.

Molecular Properties

Compound Name1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea
PubChem CID56516014
Molecular FormulaC23H26F2N4O3
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H26F2N4O3/c1-27(16-17-5-3-2-4-6-17)23(32)26-10-9-21(30)28-11-13-29(14-12-28)22(31)18-7-8-19(24)20(25)15-18/h2-8,15H,9-14,16H2,1H3,(H,26,32)
InChIKeyFKBTZNDZKJQCHA-UHFFFAOYSA-N
XLogP2.48
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-1-methyl-3-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]urea;hydrochloride
CID 119561837
3-[[benzyl(methyl)carbamoyl]amino]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 56516489
4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 46413426
N-benzyl-1-(3,4-difluorobenzoyl)-N-methylazetidine-3-carboxamide
CID 90513547
3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119518811
3-[[benzyl(methyl)carbamoyl]amino]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]propanamide
CID 56512790
3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119411270
N-(1-benzoylpiperidin-4-yl)-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 56581428
1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56505549
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257410
3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019411
1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56515712

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea?
The IUPAC name of 1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea (CID 56516014) is 1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea.
What is the SMILES notation for 1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea?
The canonical SMILES for 1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea is CN(Cc1ccccc1)C(=O)NCCC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea?
The InChIKey is FKBTZNDZKJQCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O3/c1-27(16-17-5-3-2-4-6-17)23(32)26-10-9-21(30)28-11-13-29(14-12-28)22(31)18-7-8-19(24)20(25)15-18/h2-8,15H,9-14,16H2,1H3,(H,26,32).
What are the key properties of 1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea?
1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea has a molecular weight of 444.48 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea is sourced from PubChem (CID 56516014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).