[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea

C24H30ClFN4O2 — CID 69296744

IUPAC[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea
SMILESC[C@@H]1CN(C(=O)CC(CNC(N)=O)c2ccc(Cl)cc2)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C24H30ClFN4O2/c1-16-14-30(17(2)13-29(16)15-18-3-9-22(26)10-4-18)23(31)11-20(12-28-24(27)32)19-5-7-21(25)8-6-19/h3-10,16-17,20H,11-15H2,1-2H3,(H3,27,28,32)/t16-,17+,20?/m1/s1
InChIKeyAHRMKPWSQVUKNA-LIHHCBPRSA-N
MW460.98 g/mol
LogP3.74
Rot. Bonds7

About [2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea

[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea (PubChem CID 69296744) has the molecular formula C24H30ClFN4O2 and a molecular weight of 460.98 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea
PubChem CID69296744
Molecular FormulaC24H30ClFN4O2
Molecular Weight460.98 g/mol
Exact Mass460.20
IUPAC Name[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea
SMILESC[C@@H]1CN(C(=O)CC(CNC(N)=O)c2ccc(Cl)cc2)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C24H30ClFN4O2/c1-16-14-30(17(2)13-29(16)15-18-3-9-22(26)10-4-18)23(31)11-20(12-28-24(27)32)19-5-7-21(25)8-6-19/h3-10,16-17,20H,11-15H2,1-2H3,(H3,27,28,32)/t16-,17+,20?/m1/s1
InChIKeyAHRMKPWSQVUKNA-LIHHCBPRSA-N
XLogP3.74
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-1-[2-(4-chlorophenyl)-4-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea
CID 69472267
N-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]acetamide
CID 54345971
1-[1-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxopropyl]-3-propan-2-ylurea
CID 22980307
2-[4-(4-chlorobenzoyl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264771
[4-chloro-1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]butyl]urea
CID 70289145
2-(4-chloro-2-methylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264649
2-(2,5-difluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54543519
2-(3,5-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264363
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 69297026
2-(2,4-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264813
methyl 5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 69105188
[5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 68537909

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea?
The IUPAC name of [2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea (CID 69296744) is [2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea.
What is the SMILES notation for [2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea?
The canonical SMILES for [2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea is C[C@@H]1CN(C(=O)CC(CNC(N)=O)c2ccc(Cl)cc2)[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea?
The InChIKey is AHRMKPWSQVUKNA-LIHHCBPRSA-N. The full InChI is InChI=1S/C24H30ClFN4O2/c1-16-14-30(17(2)13-29(16)15-18-3-9-22(26)10-4-18)23(31)11-20(12-28-24(27)32)19-5-7-21(25)8-6-19/h3-10,16-17,20H,11-15H2,1-2H3,(H3,27,28,32)/t16-,17+,20?/m1/s1.
What are the key properties of [2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea?
[2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea has a molecular weight of 460.98 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-4-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-oxobutyl]urea is sourced from PubChem (CID 69296744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).