1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H19F3N3O2+ — CID 90486707

IUPAC1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F3N3O2/c26-25(27,28)19-7-3-8-21(15-19)30-24(33)29-20-12-10-18(11-13-20)23(32)16-31-14-4-6-17-5-1-2-9-22(17)31/h1-15H,16H2,(H-,29,30,32,33)/p+1
InChIKeyMOSWHDMUIZTVMW-UHFFFAOYSA-O
MW450.44 g/mol
LogP5.67
Rot. Bonds5

About 1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90486707) has the molecular formula C25H19F3N3O2+ and a molecular weight of 450.44 g/mol. Its IUPAC name is 1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90486707
Molecular FormulaC25H19F3N3O2+
Molecular Weight450.44 g/mol
Exact Mass450.14
IUPAC Name1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F3N3O2/c26-25(27,28)19-7-3-8-21(15-19)30-24(33)29-20-12-10-18(11-13-20)23(32)16-31-14-4-6-17-5-1-2-9-22(17)31/h1-15H,16H2,(H-,29,30,32,33)/p+1
InChIKeyMOSWHDMUIZTVMW-UHFFFAOYSA-O
XLogP5.67
TPSA62.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.44
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(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

Related Compounds

1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90486722
1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90486718
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 56696689
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19712457

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90486707) is 1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MOSWHDMUIZTVMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H18F3N3O2/c26-25(27,28)19-7-3-8-21(15-19)30-24(33)29-20-12-10-18(11-13-20)23(32)16-31-14-4-6-17-5-1-2-9-22(17)31/h1-15H,16H2,(H-,29,30,32,33)/p+1.
What are the key properties of 1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 450.44 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90486707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).