3-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-[2-(trifluoromethyl)phenyl]propanamide

C26H20F4IN3O4 — CID 91419822

IUPAC3-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-[2-(trifluoromethyl)phenyl]propanamide
SMILESCOc1ccc(-c2[nH]c(=O)n(C(C(N)=O)C(c3ccc(I)cc3F)c3ccccc3C(F)(F)F)c2O)cc1
InChIInChI=1S/C26H20F4IN3O4/c1-38-15-9-6-13(7-10-15)21-24(36)34(25(37)33-21)22(23(32)35)20(17-11-8-14(31)12-19(17)27)16-4-2-3-5-18(16)26(28,29)30/h2-12,20,22,36H,1H3,(H2,32,35)(H,33,37)
InChIKeyNSANQPWOXQPDCH-UHFFFAOYSA-N
MW641.36 g/mol
LogP5.18
Rot. Bonds7

About 3-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-[2-(trifluoromethyl)phenyl]propanamide

3-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 91419822) has the molecular formula C26H20F4IN3O4 and a molecular weight of 641.36 g/mol. Its IUPAC name is 3-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID91419822
Molecular FormulaC26H20F4IN3O4
Molecular Weight641.36 g/mol
Exact Mass641.04
IUPAC Name3-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-[2-(trifluoromethyl)phenyl]propanamide
SMILESCOc1ccc(-c2[nH]c(=O)n(C(C(N)=O)C(c3ccc(I)cc3F)c3ccccc3C(F)(F)F)c2O)cc1
InChIInChI=1S/C26H20F4IN3O4/c1-38-15-9-6-13(7-10-15)21-24(36)34(25(37)33-21)22(23(32)35)20(17-11-8-14(31)12-19(17)27)16-4-2-3-5-18(16)26(28,29)30/h2-12,20,22,36H,1H3,(H2,32,35)(H,33,37)
InChIKeyNSANQPWOXQPDCH-UHFFFAOYSA-N
XLogP5.18
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.36
LogP ≤ 55.18
H-Bond Donors ≤ 53
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 3-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-[2-(trifluoromethyl)phenyl]propanamide (CID 91419822) is 3-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-[2-(trifluoromethyl)phenyl]propanamide is COc1ccc(-c2[nH]c(=O)n(C(C(N)=O)C(c3ccc(I)cc3F)c3ccccc3C(F)(F)F)c2O)cc1.
What is the InChIKey of 3-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is NSANQPWOXQPDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4IN3O4/c1-38-15-9-6-13(7-10-15)21-24(36)34(25(37)33-21)22(23(32)35)20(17-11-8-14(31)12-19(17)27)16-4-2-3-5-18(16)26(28,29)30/h2-12,20,22,36H,1H3,(H2,32,35)(H,33,37).
What are the key properties of 3-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-[2-(trifluoromethyl)phenyl]propanamide?
3-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 641.36 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-iodophenyl)-2-[4-hydroxy-5-(4-methoxyphenyl)-2-oxo-1H-imidazol-3-yl]-3-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 91419822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).