1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea

C23H27FN4O3 — CID 55851140

IUPAC1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H27FN4O3/c1-16(2)25-23(31)26-20-9-5-18(6-10-20)22(30)28-13-11-27(12-14-28)21(29)15-17-3-7-19(24)8-4-17/h3-10,16H,11-15H2,1-2H3,(H2,25,26,31)
InChIKeyHPUWPXQSPNITNR-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.88
Rot. Bonds5

About 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea

1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea (PubChem CID 55851140) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
PubChem CID55851140
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H27FN4O3/c1-16(2)25-23(31)26-20-9-5-18(6-10-20)22(30)28-13-11-27(12-14-28)21(29)15-17-3-7-19(24)8-4-17/h3-10,16H,11-15H2,1-2H3,(H2,25,26,31)
InChIKeyHPUWPXQSPNITNR-UHFFFAOYSA-N
XLogP2.88
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-[2-(1H-indol-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 55932362
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544487
1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea
CID 94655505
1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea
CID 120657026
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 5041262
2-[1-[4-(propan-2-ylcarbamoylamino)benzoyl]piperidin-4-yl]acetic acid
CID 119178659
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110365702
1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
CID 95157329
1-[4-[4-(ethylaminomethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 119646975
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 1056337

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea (CID 55851140) is 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea?
The InChIKey is HPUWPXQSPNITNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-16(2)25-23(31)26-20-9-5-18(6-10-20)22(30)28-13-11-27(12-14-28)21(29)15-17-3-7-19(24)8-4-17/h3-10,16H,11-15H2,1-2H3,(H2,25,26,31).
What are the key properties of 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea?
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea has a molecular weight of 426.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 55851140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).