N-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide

C26H22FN3O4 — CID 53011487

IUPACN-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide
SMILESCOc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccnc(-c4ccc(F)cc4)n3)cc2)c1
InChIInChI=1S/C26H22FN3O4/c1-32-22-11-12-23(33-2)19(15-22)16-29-26(31)18-5-9-21(10-6-18)34-24-13-14-28-25(30-24)17-3-7-20(27)8-4-17/h3-15H,16H2,1-2H3,(H,29,31)
InChIKeyIPGGOFYKQMVHOE-UHFFFAOYSA-N
MW459.48 g/mol
LogP5.02
Rot. Bonds8

About N-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide

N-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide (PubChem CID 53011487) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide
PubChem CID53011487
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide
SMILESCOc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccnc(-c4ccc(F)cc4)n3)cc2)c1
InChIInChI=1S/C26H22FN3O4/c1-32-22-11-12-23(33-2)19(15-22)16-29-26(31)18-5-9-21(10-6-18)34-24-13-14-28-25(30-24)17-3-7-20(27)8-4-17/h3-15H,16H2,1-2H3,(H,29,31)
InChIKeyIPGGOFYKQMVHOE-UHFFFAOYSA-N
XLogP5.02
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 53119825
N-[(4-methoxyphenyl)methyl]-4-(4-phenoxypyrimidin-2-yl)benzamide
CID 46386504
1-N,4-N-bis[(2,5-dimethoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 46542093
N-[(4-chlorophenyl)methyl]-4-[4-(3-methoxyphenoxy)pyrimidin-2-yl]benzamide
CID 46386454
4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 53078203
N-(3,5-dimethylphenyl)-4-[4-(4-methoxyphenoxy)pyrimidin-2-yl]benzamide
CID 46386406
N-[(5-fluoro-2-methoxyphenyl)methyl]-3,5-dimethoxybenzamide
CID 110780162
3-[4-(3-methoxyphenoxy)pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 46386633
N-[(5-acetamido-2-methoxyphenyl)methyl]-4-fluorobenzamide
CID 110784125
N-[(2-chloro-4-methoxyphenyl)methyl]-4-fluorobenzamide
CID 110783290
N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 53078371
N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 25497365

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide (CID 53011487) is N-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide is COc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccnc(-c4ccc(F)cc4)n3)cc2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide?
The InChIKey is IPGGOFYKQMVHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-32-22-11-12-23(33-2)19(15-22)16-29-26(31)18-5-9-21(10-6-18)34-24-13-14-28-25(30-24)17-3-7-20(27)8-4-17/h3-15H,16H2,1-2H3,(H,29,31).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide?
N-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide has a molecular weight of 459.48 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 53011487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).