1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea

C22H26ClF3N4O — CID 22430304

IUPAC1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(Cl)cc1N1CCN(CCCNC(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H26ClF3N4O/c1-16-7-8-17(23)15-20(16)30-13-11-29(12-14-30)10-4-9-27-21(31)28-19-6-3-2-5-18(19)22(24,25)26/h2-3,5-8,15H,4,9-14H2,1H3,(H2,27,28,31)
InChIKeyXIBZRRBVEUWMPD-UHFFFAOYSA-N
MW454.92 g/mol
LogP5.00
Rot. Bonds6

About 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 22430304) has the molecular formula C22H26ClF3N4O and a molecular weight of 454.92 g/mol. Its IUPAC name is 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID22430304
Molecular FormulaC22H26ClF3N4O
Molecular Weight454.92 g/mol
Exact Mass454.17
IUPAC Name1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(Cl)cc1N1CCN(CCCNC(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H26ClF3N4O/c1-16-7-8-17(23)15-20(16)30-13-11-29(12-14-30)10-4-9-27-21(31)28-19-6-3-2-5-18(19)22(24,25)26/h2-3,5-8,15H,4,9-14H2,1H3,(H2,27,28,31)
InChIKeyXIBZRRBVEUWMPD-UHFFFAOYSA-N
XLogP5.00
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 15989718
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 8591260
1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55697068
1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430349
N-(2-bromophenyl)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetamide
CID 1091721
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N,N-diphenylacetamide
CID 4120374
1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 23609325
1-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3581897
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 109029939
2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 22199290
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 55696937
3-(5-chloro-2-methylanilino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 109038453

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 22430304) is 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is XIBZRRBVEUWMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N4O/c1-16-7-8-17(23)15-20(16)30-13-11-29(12-14-30)10-4-9-27-21(31)28-19-6-3-2-5-18(19)22(24,25)26/h2-3,5-8,15H,4,9-14H2,1H3,(H2,27,28,31).
What are the key properties of 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 454.92 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 22430304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).