N-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide

C18H16FIN4O2 — CID 10205191

IUPACN-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide
SMILESO=C(NC(COc1ccc(F)cc1)Cn1cncn1)c1ccc(I)cc1
InChIInChI=1S/C18H16FIN4O2/c19-14-3-7-17(8-4-14)26-10-16(9-24-12-21-11-22-24)23-18(25)13-1-5-15(20)6-2-13/h1-8,11-12,16H,9-10H2,(H,23,25)
InChIKeyNCRBSVCFQVEWOV-UHFFFAOYSA-N
MW466.25 g/mol
LogP2.90
Rot. Bonds7

About N-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide

N-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide (PubChem CID 10205191) has the molecular formula C18H16FIN4O2 and a molecular weight of 466.25 g/mol. Its IUPAC name is N-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide
PubChem CID10205191
Molecular FormulaC18H16FIN4O2
Molecular Weight466.25 g/mol
Exact Mass466.03
IUPAC NameN-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide
SMILESO=C(NC(COc1ccc(F)cc1)Cn1cncn1)c1ccc(I)cc1
InChIInChI=1S/C18H16FIN4O2/c19-14-3-7-17(8-4-14)26-10-16(9-24-12-21-11-22-24)23-18(25)13-1-5-15(20)6-2-13/h1-8,11-12,16H,9-10H2,(H,23,25)
InChIKeyNCRBSVCFQVEWOV-UHFFFAOYSA-N
XLogP2.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide?
The IUPAC name of N-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide (CID 10205191) is N-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide.
What is the SMILES notation for N-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide?
The canonical SMILES for N-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide is O=C(NC(COc1ccc(F)cc1)Cn1cncn1)c1ccc(I)cc1.
What is the InChIKey of N-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide?
The InChIKey is NCRBSVCFQVEWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FIN4O2/c19-14-3-7-17(8-4-14)26-10-16(9-24-12-21-11-22-24)23-18(25)13-1-5-15(20)6-2-13/h1-8,11-12,16H,9-10H2,(H,23,25).
What are the key properties of N-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide?
N-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide has a molecular weight of 466.25 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]-4-iodobenzamide is sourced from PubChem (CID 10205191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).