1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea

C26H27FN4O3 — CID 1056337

IUPAC1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C26H27FN4O3/c1-34-24-12-8-22(9-13-24)29-26(33)28-21-6-10-23(11-7-21)30-14-16-31(17-15-30)25(32)18-19-2-4-20(27)5-3-19/h2-13H,14-18H2,1H3,(H2,28,29,33)
InChIKeyVODSDDKZVOZQHU-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.37
Rot. Bonds6

About 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea

1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 1056337) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
PubChem CID1056337
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C26H27FN4O3/c1-34-24-12-8-22(9-13-24)29-26(33)28-21-6-10-23(11-7-21)30-14-16-31(17-15-30)25(32)18-19-2-4-20(27)5-3-19/h2-13H,14-18H2,1H3,(H2,28,29,33)
InChIKeyVODSDDKZVOZQHU-UHFFFAOYSA-N
XLogP4.37
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 42768647
N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 5041262
2-(4-fluorophenyl)-1-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone
CID 37404624
N-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]pentanamide
CID 4558492
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate
CID 42768638
2-(4-fluorophenyl)-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
CID 113077726
2-chloro-N-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-2-phenylacetamide
CID 42768636
N-(4-fluorophenyl)-2-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetamide
CID 55956049
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750
5-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297793
3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109025121

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea (CID 1056337) is 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is VODSDDKZVOZQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-34-24-12-8-22(9-13-24)29-26(33)28-21-6-10-23(11-7-21)30-14-16-31(17-15-30)25(32)18-19-2-4-20(27)5-3-19/h2-13H,14-18H2,1H3,(H2,28,29,33).
What are the key properties of 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea?
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 462.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 1056337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).