1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea

C13H9F3IN3O — CID 1471569

IUPAC1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(I)cn1
InChIInChI=1S/C13H9F3IN3O/c14-13(15,16)8-1-4-10(5-2-8)19-12(21)20-11-6-3-9(17)7-18-11/h1-7H,(H2,18,19,20,21)
InChIKeyAYMPQARHYWSVEE-UHFFFAOYSA-N
MW407.13 g/mol
LogP4.35
Rot. Bonds2

About 1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea

1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 1471569) has the molecular formula C13H9F3IN3O and a molecular weight of 407.13 g/mol. Its IUPAC name is 1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID1471569
Molecular FormulaC13H9F3IN3O
Molecular Weight407.13 g/mol
Exact Mass406.97
IUPAC Name1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(I)cn1
InChIInChI=1S/C13H9F3IN3O/c14-13(15,16)8-1-4-10(5-2-8)19-12(21)20-11-6-3-9(17)7-18-11/h1-7H,(H2,18,19,20,21)
InChIKeyAYMPQARHYWSVEE-UHFFFAOYSA-N
XLogP4.35
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.13
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-3-(5-methyl-2-pyridinyl)urea
CID 108884929
1-(2-fluorophenyl)-3-(5-iodo-2-pyridinyl)urea
CID 65098951
1-(3-methoxyphenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 2814321
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
N-(4-iodophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534873
1-(2-chlorophenyl)-3-(5-iodo-2-pyridinyl)urea
CID 65098518
(2R)-N-(5-iodo-2-pyridinyl)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide
CID 178178544
2,2,2-trifluoro-N'-(5-iodo-2-pyridinyl)acetohydrazide
CID 21071710
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
N-[5-[4-(trifluoromethyl)anilino]-2-pyridinyl]thiophene-2-carboxamide
CID 113034907
2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid
CID 70987733
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 1471569) is 1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(I)cn1.
What is the InChIKey of 1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is AYMPQARHYWSVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3IN3O/c14-13(15,16)8-1-4-10(5-2-8)19-12(21)20-11-6-3-9(17)7-18-11/h1-7H,(H2,18,19,20,21).
What are the key properties of 1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 407.13 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 1471569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).