1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea

C23H29FN4O2 — CID 4985094

IUPAC1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea
SMILESCC(C)(C)CC(=O)N1CCN(c2ccc(NC(=O)Nc3cccc(F)c3)cc2)CC1
InChIInChI=1S/C23H29FN4O2/c1-23(2,3)16-21(29)28-13-11-27(12-14-28)20-9-7-18(8-10-20)25-22(30)26-19-6-4-5-17(24)15-19/h4-10,15H,11-14,16H2,1-3H3,(H2,25,26,30)
InChIKeyFCYNUKJYDNGCMG-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.55
Rot. Bonds4

About 1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea

1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea (PubChem CID 4985094) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea
PubChem CID4985094
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea
SMILESCC(C)(C)CC(=O)N1CCN(c2ccc(NC(=O)Nc3cccc(F)c3)cc2)CC1
InChIInChI=1S/C23H29FN4O2/c1-23(2,3)16-21(29)28-13-11-27(12-14-28)20-9-7-18(8-10-20)25-22(30)26-19-6-4-5-17(24)15-19/h4-10,15H,11-14,16H2,1-3H3,(H2,25,26,30)
InChIKeyFCYNUKJYDNGCMG-UHFFFAOYSA-N
XLogP4.55
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea
CID 1056376
1-(3-fluorophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058047
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 1056059
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]cyclopentanecarboxamide
CID 42663766
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide
CID 42767096
N-[3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]phenyl]acetamide
CID 109027276
1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057979
1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea
CID 163117897
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea
CID 110673110
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699
1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 162804123

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea (CID 4985094) is 1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea is CC(C)(C)CC(=O)N1CCN(c2ccc(NC(=O)Nc3cccc(F)c3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea?
The InChIKey is FCYNUKJYDNGCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-23(2,3)16-21(29)28-13-11-27(12-14-28)20-9-7-18(8-10-20)25-22(30)26-19-6-4-5-17(24)15-19/h4-10,15H,11-14,16H2,1-3H3,(H2,25,26,30).
What are the key properties of 1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea?
1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 412.51 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 4985094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).