1-[2-(3,4-dichlorophenyl)-4-piperazin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H25Cl2F3N4O — CID 23567395

IUPAC1-[2-(3,4-dichlorophenyl)-4-piperazin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC(CCN1CCNCC1)c1ccc(Cl)c(Cl)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25Cl2F3N4O/c23-19-5-4-15(12-20(19)24)16(6-9-31-10-7-28-8-11-31)14-29-21(32)30-18-3-1-2-17(13-18)22(25,26)27/h1-5,12-13,16,28H,6-11,14H2,(H2,29,30,32)
InChIKeyGXIWNLCAHGBIJM-UHFFFAOYSA-N
MW489.37 g/mol
LogP5.21
Rot. Bonds7

About 1-[2-(3,4-dichlorophenyl)-4-piperazin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(3,4-dichlorophenyl)-4-piperazin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 23567395) has the molecular formula C22H25Cl2F3N4O and a molecular weight of 489.37 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-4-piperazin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-4-piperazin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID23567395
Molecular FormulaC22H25Cl2F3N4O
Molecular Weight489.37 g/mol
Exact Mass488.14
IUPAC Name1-[2-(3,4-dichlorophenyl)-4-piperazin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC(CCN1CCNCC1)c1ccc(Cl)c(Cl)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25Cl2F3N4O/c23-19-5-4-15(12-20(19)24)16(6-9-31-10-7-28-8-11-31)14-29-21(32)30-18-3-1-2-17(13-18)22(25,26)27/h1-5,12-13,16,28H,6-11,14H2,(H2,29,30,32)
InChIKeyGXIWNLCAHGBIJM-UHFFFAOYSA-N
XLogP5.21
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-piperazin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-piperazin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 23567395) is 1-[2-(3,4-dichlorophenyl)-4-piperazin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-4-piperazin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-4-piperazin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCC(CCN1CCNCC1)c1ccc(Cl)c(Cl)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-4-piperazin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GXIWNLCAHGBIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2F3N4O/c23-19-5-4-15(12-20(19)24)16(6-9-31-10-7-28-8-11-31)14-29-21(32)30-18-3-1-2-17(13-18)22(25,26)27/h1-5,12-13,16,28H,6-11,14H2,(H2,29,30,32).
What are the key properties of 1-[2-(3,4-dichlorophenyl)-4-piperazin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(3,4-dichlorophenyl)-4-piperazin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 489.37 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-4-piperazin-1-ylbutyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23567395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).