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

C28H23F3N3O2+ — CID 90486718

IUPAC1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3N3O2/c29-28(30,31)23-7-4-8-25(18-23)33-27(36)32-24-11-9-22(10-12-24)26(35)19-34-15-13-21(14-16-34)17-20-5-2-1-3-6-20/h1-16,18H,17,19H2,(H-,32,33,35,36)/p+1
InChIKeyIFMMKRCEOMQCJT-UHFFFAOYSA-O
MW490.51 g/mol
LogP6.11
Rot. Bonds7

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

1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90486718) has the molecular formula C28H23F3N3O2+ and a molecular weight of 490.51 g/mol. Its IUPAC name is 1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90486718
Molecular FormulaC28H23F3N3O2+
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Name1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3N3O2/c29-28(30,31)23-7-4-8-25(18-23)33-27(36)32-24-11-9-22(10-12-24)26(35)19-34-15-13-21(14-16-34)17-20-5-2-1-3-6-20/h1-16,18H,17,19H2,(H-,32,33,35,36)/p+1
InChIKeyIFMMKRCEOMQCJT-UHFFFAOYSA-O
XLogP6.11
TPSA62.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 56.11
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-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90486722
1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90486707
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109046746
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19712457
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
2-benzyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2399730
2-(benzylamino)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 143812928
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90486718) is 1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is IFMMKRCEOMQCJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H22F3N3O2/c29-28(30,31)23-7-4-8-25(18-23)33-27(36)32-24-11-9-22(10-12-24)26(35)19-34-15-13-21(14-16-34)17-20-5-2-1-3-6-20/h1-16,18H,17,19H2,(H-,32,33,35,36)/p+1.
What are the key properties of 1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 490.51 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90486718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).