3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea

C26H34F2N6O — CID 15230638

IUPAC3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea
SMILESCCCCCCCCCCCCn1nnc(N(C(=O)Nc2ccc(F)cc2F)c2ccccc2)n1
InChIInChI=1S/C26H34F2N6O/c1-2-3-4-5-6-7-8-9-10-14-19-33-31-25(30-32-33)34(22-15-12-11-13-16-22)26(35)29-24-18-17-21(27)20-23(24)28/h11-13,15-18,20H,2-10,14,19H2,1H3,(H,29,35)
InChIKeyJWJBELMZMSMGNF-UHFFFAOYSA-N
MW484.60 g/mol
LogP7.24
Rot. Bonds14

About 3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea

3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea (PubChem CID 15230638) has the molecular formula C26H34F2N6O and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea
PubChem CID15230638
Molecular FormulaC26H34F2N6O
Molecular Weight484.60 g/mol
Exact Mass484.28
IUPAC Name3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea
SMILESCCCCCCCCCCCCn1nnc(N(C(=O)Nc2ccc(F)cc2F)c2ccccc2)n1
InChIInChI=1S/C26H34F2N6O/c1-2-3-4-5-6-7-8-9-10-14-19-33-31-25(30-32-33)34(22-15-12-11-13-16-22)26(35)29-24-18-17-21(27)20-23(24)28/h11-13,15-18,20H,2-10,14,19H2,1H3,(H,29,35)
InChIKeyJWJBELMZMSMGNF-UHFFFAOYSA-N
XLogP7.24
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)urea
CID 18957141
1-benzyl-3-(2,4-difluorophenyl)-1-ethylurea
CID 108989059
N-(2,4-difluorophenyl)hexanamide
CID 3484261
N-(2,4-difluorophenyl)-6-(N-ethylanilino)pyridazine-3-carboxamide
CID 109128062
3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea
CID 19934084
1-(3-aminopropyl)-3-(2,4-difluorophenyl)-1-propylurea
CID 43288499
2-(N-acetylanilino)-N-(2,4-difluorophenyl)acetamide
CID 113167233
1-benzyl-N-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169
1-butyl-N-(2,4-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 42161972
1-[4-(diethylamino)phenyl]-3-(2,4-difluorophenyl)urea
CID 970808
3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
CID 42721888
2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3376227

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea (CID 15230638) is 3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea is CCCCCCCCCCCCn1nnc(N(C(=O)Nc2ccc(F)cc2F)c2ccccc2)n1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea?
The InChIKey is JWJBELMZMSMGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N6O/c1-2-3-4-5-6-7-8-9-10-14-19-33-31-25(30-32-33)34(22-15-12-11-13-16-22)26(35)29-24-18-17-21(27)20-23(24)28/h11-13,15-18,20H,2-10,14,19H2,1H3,(H,29,35).
What are the key properties of 3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea?
3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea has a molecular weight of 484.60 g/mol, XLogP of 7.24, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea is sourced from PubChem (CID 15230638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).