1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea

C22H25F3N4O2 — CID 42572867

IUPAC1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea
SMILESO=C(NCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)NCc1ccccc1
InChIInChI=1S/C22H25F3N4O2/c23-22(24,25)19-8-6-18(7-9-19)16-28-10-12-29(13-11-28)20(30)15-27-21(31)26-14-17-4-2-1-3-5-17/h1-9H,10-16H2,(H2,26,27,31)
InChIKeyQKQWVIJJAYMOBS-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.85
Rot. Bonds6

About 1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea

1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea (PubChem CID 42572867) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea
PubChem CID42572867
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea
SMILESO=C(NCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)NCc1ccccc1
InChIInChI=1S/C22H25F3N4O2/c23-22(24,25)19-8-6-18(7-9-19)16-28-10-12-29(13-11-28)20(30)15-27-21(31)26-14-17-4-2-1-3-5-17/h1-9H,10-16H2,(H2,26,27,31)
InChIKeyQKQWVIJJAYMOBS-UHFFFAOYSA-N
XLogP2.85
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea with MolForge

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 17439386
1-benzyl-3-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea
CID 27841214
1-amino-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide
CID 119872708
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2095623
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86993073
(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butanamide
CID 140571408
(3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 52934029
1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea
CID 46555188
methyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112993880
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-benzyl-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 39581113
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea?
The IUPAC name of 1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea (CID 42572867) is 1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea?
The canonical SMILES for 1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea is O=C(NCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea?
The InChIKey is QKQWVIJJAYMOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c23-22(24,25)19-8-6-18(7-9-19)16-28-10-12-29(13-11-28)20(30)15-27-21(31)26-14-17-4-2-1-3-5-17/h1-9H,10-16H2,(H2,26,27,31).
What are the key properties of 1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea?
1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea has a molecular weight of 434.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 42572867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).