N-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

C26H23F3N4O4 — CID 146455820

IUPACN-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
SMILES[H]/N=c1\occn1Cc1cc(C(=O)NCc2cc(OC)cc(OC)c2)cc(-c2cccnc2C(F)(F)F)c1
InChIInChI=1S/C26H23F3N4O4/c1-35-20-10-16(11-21(13-20)36-2)14-32-24(34)19-9-17(15-33-6-7-37-25(33)30)8-18(12-19)22-4-3-5-31-23(22)26(27,28)29/h3-13,30H,14-15H2,1-2H3,(H,32,34)/b30-25-
InChIKeyWJMWNKWEATWYRG-JVCXMKTPSA-N
MW512.49 g/mol
LogP4.64
Rot. Bonds8

About N-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

N-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 146455820) has the molecular formula C26H23F3N4O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
PubChem CID146455820
Molecular FormulaC26H23F3N4O4
Molecular Weight512.49 g/mol
Exact Mass512.17
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
SMILES[H]/N=c1\occn1Cc1cc(C(=O)NCc2cc(OC)cc(OC)c2)cc(-c2cccnc2C(F)(F)F)c1
InChIInChI=1S/C26H23F3N4O4/c1-35-20-10-16(11-21(13-20)36-2)14-32-24(34)19-9-17(15-33-6-7-37-25(33)30)8-18(12-19)22-4-3-5-31-23(22)26(27,28)29/h3-13,30H,14-15H2,1-2H3,(H,32,34)/b30-25-
InChIKeyWJMWNKWEATWYRG-JVCXMKTPSA-N
XLogP4.64
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (CID 146455820) is N-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is [H]/N=c1\occn1Cc1cc(C(=O)NCc2cc(OC)cc(OC)c2)cc(-c2cccnc2C(F)(F)F)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The InChIKey is WJMWNKWEATWYRG-JVCXMKTPSA-N. The full InChI is InChI=1S/C26H23F3N4O4/c1-35-20-10-16(11-21(13-20)36-2)14-32-24(34)19-9-17(15-33-6-7-37-25(33)30)8-18(12-19)22-4-3-5-31-23(22)26(27,28)29/h3-13,30H,14-15H2,1-2H3,(H,32,34)/b30-25-.
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
N-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 512.49 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 146455820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).