2-iodo-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide

C20H13F3IN5O2 — CID 162658860

IUPAC2-iodo-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
SMILESCc1noc(-c2cnn(-c3ccc(NC(=O)c4ccccc4I)cc3)c2C(F)(F)F)n1
InChIInChI=1S/C20H13F3IN5O2/c1-11-26-19(31-28-11)15-10-25-29(17(15)20(21,22)23)13-8-6-12(7-9-13)27-18(30)14-4-2-3-5-16(14)24/h2-10H,1H3,(H,27,30)
InChIKeyTUUCUEHUBUQKPZ-UHFFFAOYSA-N
MW539.26 g/mol
LogP5.11
Rot. Bonds4

About 2-iodo-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide

2-iodo-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide (PubChem CID 162658860) has the molecular formula C20H13F3IN5O2 and a molecular weight of 539.26 g/mol. Its IUPAC name is 2-iodo-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
PubChem CID162658860
Molecular FormulaC20H13F3IN5O2
Molecular Weight539.26 g/mol
Exact Mass539.01
IUPAC Name2-iodo-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
SMILESCc1noc(-c2cnn(-c3ccc(NC(=O)c4ccccc4I)cc3)c2C(F)(F)F)n1
InChIInChI=1S/C20H13F3IN5O2/c1-11-26-19(31-28-11)15-10-25-29(17(15)20(21,22)23)13-8-6-12(7-9-13)27-18(30)14-4-2-3-5-16(14)24/h2-10H,1H3,(H,27,30)
InChIKeyTUUCUEHUBUQKPZ-UHFFFAOYSA-N
XLogP5.11
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.26
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The IUPAC name of 2-iodo-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide (CID 162658860) is 2-iodo-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-iodo-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The canonical SMILES for 2-iodo-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide is Cc1noc(-c2cnn(-c3ccc(NC(=O)c4ccccc4I)cc3)c2C(F)(F)F)n1.
What is the InChIKey of 2-iodo-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The InChIKey is TUUCUEHUBUQKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3IN5O2/c1-11-26-19(31-28-11)15-10-25-29(17(15)20(21,22)23)13-8-6-12(7-9-13)27-18(30)14-4-2-3-5-16(14)24/h2-10H,1H3,(H,27,30).
What are the key properties of 2-iodo-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
2-iodo-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide has a molecular weight of 539.26 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 162658860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).