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

C20H22ClF3N4O — CID 15989478

IUPAC1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H22ClF3N4O/c21-15-4-3-5-16(14-15)28-12-10-27(11-13-28)9-8-25-19(29)26-18-7-2-1-6-17(18)20(22,23)24/h1-7,14H,8-13H2,(H2,25,26,29)
InChIKeyOQFWQLDZWGXMGZ-UHFFFAOYSA-N
MW426.87 g/mol
LogP4.30
Rot. Bonds5

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

1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 15989478) has the molecular formula C20H22ClF3N4O and a molecular weight of 426.87 g/mol. Its IUPAC name is 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID15989478
Molecular FormulaC20H22ClF3N4O
Molecular Weight426.87 g/mol
Exact Mass426.14
IUPAC Name1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H22ClF3N4O/c21-15-4-3-5-16(14-15)28-12-10-27(11-13-28)9-8-25-19(29)26-18-7-2-1-6-17(18)20(22,23)24/h1-7,14H,8-13H2,(H2,25,26,29)
InChIKeyOQFWQLDZWGXMGZ-UHFFFAOYSA-N
XLogP4.30
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 15989478) is 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is OQFWQLDZWGXMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O/c21-15-4-3-5-16(14-15)28-12-10-27(11-13-28)9-8-25-19(29)26-18-7-2-1-6-17(18)20(22,23)24/h1-7,14H,8-13H2,(H2,25,26,29).
What are the key properties of 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 426.87 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 15989478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).