1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea

C25H30F2N4O3 — CID 42707714

IUPAC1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea
SMILESCCC(C)C(NC(=O)Nc1ccc(F)cc1F)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1
InChIInChI=1S/C25H30F2N4O3/c1-4-16(2)22(29-25(34)28-21-11-10-19(26)14-20(21)27)24(33)30-12-13-31(17(3)15-30)23(32)18-8-6-5-7-9-18/h5-11,14,16-17,22H,4,12-13,15H2,1-3H3,(H2,28,29,34)
InChIKeyLNIPIPVHTJUISS-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.87
Rot. Bonds6

About 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea

1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 42707714) has the molecular formula C25H30F2N4O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea
PubChem CID42707714
Molecular FormulaC25H30F2N4O3
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Name1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea
SMILESCCC(C)C(NC(=O)Nc1ccc(F)cc1F)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1
InChIInChI=1S/C25H30F2N4O3/c1-4-16(2)22(29-25(34)28-21-11-10-19(26)14-20(21)27)24(33)30-12-13-31(17(3)15-30)23(32)18-8-6-5-7-9-18/h5-11,14,16-17,22H,4,12-13,15H2,1-3H3,(H2,28,29,34)
InChIKeyLNIPIPVHTJUISS-UHFFFAOYSA-N
XLogP3.87
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42707537
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 42706717
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42708327
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide
CID 42706708
4-[2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710452
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42707735
4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710442
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea
CID 42706719
2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 4539298
1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea
CID 42708578
N-(4-chlorophenyl)-2-methyl-4-[3-methyl-2-(2-phenylbutanoylamino)pentanoyl]piperazine-1-carboxamide
CID 42725007
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea
CID 42706587

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea (CID 42707714) is 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea is CCC(C)C(NC(=O)Nc1ccc(F)cc1F)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1.
What is the InChIKey of 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is LNIPIPVHTJUISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O3/c1-4-16(2)22(29-25(34)28-21-11-10-19(26)14-20(21)27)24(33)30-12-13-31(17(3)15-30)23(32)18-8-6-5-7-9-18/h5-11,14,16-17,22H,4,12-13,15H2,1-3H3,(H2,28,29,34).
What are the key properties of 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea?
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 472.54 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 42707714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).