[(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea

C24H31FN4O2 — CID 39322980

IUPAC[(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea
SMILESCC(C)c1ccc(CN2CCN(C(=O)C[C@H](NC(N)=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C24H31FN4O2/c1-17(2)19-9-7-18(8-10-19)16-28-11-13-29(14-12-28)23(30)15-22(27-24(26)31)20-5-3-4-6-21(20)25/h3-10,17,22H,11-16H2,1-2H3,(H3,26,27,31)/t22-/m0/s1
InChIKeyLHEOUWJNABVXQC-QFIPXVFZSA-N
MW426.54 g/mol
LogP3.39
Rot. Bonds7

About [(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea

[(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea (PubChem CID 39322980) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is [(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea.

Molecular Properties

Compound Name[(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea
PubChem CID39322980
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name[(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea
SMILESCC(C)c1ccc(CN2CCN(C(=O)C[C@H](NC(N)=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C24H31FN4O2/c1-17(2)19-9-7-18(8-10-19)16-28-11-13-29(14-12-28)23(30)15-22(27-24(26)31)20-5-3-4-6-21(20)25/h3-10,17,22H,11-16H2,1-2H3,(H3,26,27,31)/t22-/m0/s1
InChIKeyLHEOUWJNABVXQC-QFIPXVFZSA-N
XLogP3.39
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea with MolForge

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Related Compounds

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CID 42953247
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[(1R)-3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea
CID 31475605
[3-methyl-1-oxo-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]butan-2-yl]urea
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CID 47008551
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CID 140607836
[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 112764706
2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide
CID 9109853
(3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one
CID 95348820
N-(3-fluoro-4-methylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide
CID 17087629
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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea?
The IUPAC name of [(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea (CID 39322980) is [(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea.
What is the SMILES notation for [(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea?
The canonical SMILES for [(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea is CC(C)c1ccc(CN2CCN(C(=O)C[C@H](NC(N)=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of [(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea?
The InChIKey is LHEOUWJNABVXQC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-17(2)19-9-7-18(8-10-19)16-28-11-13-29(14-12-28)23(30)15-22(27-24(26)31)20-5-3-4-6-21(20)25/h3-10,17,22H,11-16H2,1-2H3,(H3,26,27,31)/t22-/m0/s1.
What are the key properties of [(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea?
[(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea has a molecular weight of 426.54 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-fluorophenyl)-3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]urea is sourced from PubChem (CID 39322980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).