1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea

C25H37FN4O3 — CID 42708578

IUPAC1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea
SMILESCC(C)C(NC(=O)Nc1cccc(F)c1)C(=O)N1CCN(C(=O)CCC2CCCC2)C(C)C1
InChIInChI=1S/C25H37FN4O3/c1-17(2)23(28-25(33)27-21-10-6-9-20(26)15-21)24(32)29-13-14-30(18(3)16-29)22(31)12-11-19-7-4-5-8-19/h6,9-10,15,17-19,23H,4-5,7-8,11-14,16H2,1-3H3,(H2,27,28,33)
InChIKeyGMGZQOFHCANXKB-UHFFFAOYSA-N
MW460.59 g/mol
LogP4.00
Rot. Bonds7

About 1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea

1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea (PubChem CID 42708578) has the molecular formula C25H37FN4O3 and a molecular weight of 460.59 g/mol. Its IUPAC name is 1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea
PubChem CID42708578
Molecular FormulaC25H37FN4O3
Molecular Weight460.59 g/mol
Exact Mass460.28
IUPAC Name1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea
SMILESCC(C)C(NC(=O)Nc1cccc(F)c1)C(=O)N1CCN(C(=O)CCC2CCCC2)C(C)C1
InChIInChI=1S/C25H37FN4O3/c1-17(2)23(28-25(33)27-21-10-6-9-20(26)15-21)24(32)29-13-14-30(18(3)16-29)22(31)12-11-19-7-4-5-8-19/h6,9-10,15,17-19,23H,4-5,7-8,11-14,16H2,1-3H3,(H2,27,28,33)
InChIKeyGMGZQOFHCANXKB-UHFFFAOYSA-N
XLogP4.00
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea
CID 42706587
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-methylphenyl)urea
CID 42706583
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea
CID 42706719
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide
CID 42706708
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea
CID 42706642
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42707735
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-phenylurea
CID 42708327
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea
CID 42707714
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 42706717
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55566978
1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea
CID 4240009

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea (CID 42708578) is 1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea is CC(C)C(NC(=O)Nc1cccc(F)c1)C(=O)N1CCN(C(=O)CCC2CCCC2)C(C)C1.
What is the InChIKey of 1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea?
The InChIKey is GMGZQOFHCANXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN4O3/c1-17(2)23(28-25(33)27-21-10-6-9-20(26)15-21)24(32)29-13-14-30(18(3)16-29)22(31)12-11-19-7-4-5-8-19/h6,9-10,15,17-19,23H,4-5,7-8,11-14,16H2,1-3H3,(H2,27,28,33).
What are the key properties of 1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea?
1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea has a molecular weight of 460.59 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 42708578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).