1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

C21H25F3N4O3S — CID 24895838

IUPAC1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)N1CCN(S(=O)(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C21H25F3N4O3S/c1-15(2)27-10-12-28(13-11-27)32(30,31)19-5-3-4-18(14-19)26-20(29)25-17-8-6-16(7-9-17)21(22,23)24/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,29)
InChIKeyMSZQXZHKOCCDER-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.06
Rot. Bonds5

About 1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 24895838) has the molecular formula C21H25F3N4O3S and a molecular weight of 470.52 g/mol. Its IUPAC name is 1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID24895838
Molecular FormulaC21H25F3N4O3S
Molecular Weight470.52 g/mol
Exact Mass470.16
IUPAC Name1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)N1CCN(S(=O)(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C21H25F3N4O3S/c1-15(2)27-10-12-28(13-11-27)32(30,31)19-5-3-4-18(14-19)26-20(29)25-17-8-6-16(7-9-17)21(22,23)24/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,29)
InChIKeyMSZQXZHKOCCDER-UHFFFAOYSA-N
XLogP4.06
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 24895838) is 1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is CC(C)N1CCN(S(=O)(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of 1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is MSZQXZHKOCCDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3S/c1-15(2)27-10-12-28(13-11-27)32(30,31)19-5-3-4-18(14-19)26-20(29)25-17-8-6-16(7-9-17)21(22,23)24/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 470.52 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24895838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).