1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H25F3N3O2+ — CID 90486722

IUPAC1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1cc[n+](CC(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C25H24F3N3O2/c1-24(2,3)18-11-13-31(14-12-18)16-22(32)17-7-9-20(10-8-17)29-23(33)30-21-6-4-5-19(15-21)25(26,27)28/h4-15H,16H2,1-3H3,(H-,29,30,32,33)/p+1
InChIKeyHJUUWEMKJTZAOY-UHFFFAOYSA-O
MW456.49 g/mol
LogP5.82
Rot. Bonds5

About 1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90486722) has the molecular formula C25H25F3N3O2+ and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90486722
Molecular FormulaC25H25F3N3O2+
Molecular Weight456.49 g/mol
Exact Mass456.19
IUPAC Name1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1cc[n+](CC(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C25H24F3N3O2/c1-24(2,3)18-11-13-31(14-12-18)16-22(32)17-7-9-20(10-8-17)29-23(33)30-21-6-4-5-19(15-21)25(26,27)28/h4-15H,16H2,1-3H3,(H-,29,30,32,33)/p+1
InChIKeyHJUUWEMKJTZAOY-UHFFFAOYSA-O
XLogP5.82
TPSA62.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90486718
1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90486707
N-(4-tert-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501438
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
N-(4-acetylphenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956065
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 162568619
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90486722) is 1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C)c1cc[n+](CC(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HJUUWEMKJTZAOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24F3N3O2/c1-24(2,3)18-11-13-31(14-12-18)16-22(32)17-7-9-20(10-8-17)29-23(33)30-21-6-4-5-19(15-21)25(26,27)28/h4-15H,16H2,1-3H3,(H-,29,30,32,33)/p+1.
What are the key properties of 1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 456.49 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90486722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).