1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea

C21H24ClF3N4O — CID 15989718

IUPAC1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H24ClF3N4O/c22-16-5-3-6-17(15-16)29-13-11-28(12-14-29)10-4-9-26-20(30)27-19-8-2-1-7-18(19)21(23,24)25/h1-3,5-8,15H,4,9-14H2,(H2,26,27,30)
InChIKeyNZPNKTFXZCTOQZ-UHFFFAOYSA-N
MW440.90 g/mol
LogP4.69
Rot. Bonds6

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

1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 15989718) has the molecular formula C21H24ClF3N4O and a molecular weight of 440.90 g/mol. Its IUPAC name is 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID15989718
Molecular FormulaC21H24ClF3N4O
Molecular Weight440.90 g/mol
Exact Mass440.16
IUPAC Name1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H24ClF3N4O/c22-16-5-3-6-17(15-16)29-13-11-28(12-14-29)10-4-9-26-20(30)27-19-8-2-1-7-18(19)21(23,24)25/h1-3,5-8,15H,4,9-14H2,(H2,26,27,30)
InChIKeyNZPNKTFXZCTOQZ-UHFFFAOYSA-N
XLogP4.69
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 54.69
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-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 22430304
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
CID 66575751
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 9442657
2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methylpropanamide
CID 119902978
N-(2-tert-butylphenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propanamide
CID 109029785
1-(4-chlorophenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430326
(2S)-2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]butanamide;trihydrochloride
CID 119902983
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methoxyacetamide
CID 56783071
1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112840319
N-[2-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199190
1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430349
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 15989718) is 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is NZPNKTFXZCTOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O/c22-16-5-3-6-17(15-16)29-13-11-28(12-14-29)10-4-9-26-20(30)27-19-8-2-1-7-18(19)21(23,24)25/h1-3,5-8,15H,4,9-14H2,(H2,26,27,30).
What are the key properties of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 440.90 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 15989718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).