N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylpropoxy)benzamide

C25H27FN2O4 — CID 118336240

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylpropoxy)benzamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3ncccc3CO)ccc2OCC(C)C)cc1F
InChIInChI=1S/C25H27FN2O4/c1-16(2)15-32-22-9-7-18(24-19(14-29)5-4-10-27-24)12-20(22)25(30)28-13-17-6-8-23(31-3)21(26)11-17/h4-12,16,29H,13-15H2,1-3H3,(H,28,30)
InChIKeyJNPKXLWPTCPHDX-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.35
Rot. Bonds9

About N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylpropoxy)benzamide

N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylpropoxy)benzamide (PubChem CID 118336240) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylpropoxy)benzamide
PubChem CID118336240
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylpropoxy)benzamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3ncccc3CO)ccc2OCC(C)C)cc1F
InChIInChI=1S/C25H27FN2O4/c1-16(2)15-32-22-9-7-18(24-19(14-29)5-4-10-27-24)12-20(22)25(30)28-13-17-6-8-23(31-3)21(26)11-17/h4-12,16,29H,13-15H2,1-3H3,(H,28,30)
InChIKeyJNPKXLWPTCPHDX-UHFFFAOYSA-N
XLogP4.35
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylpropoxy)benzamide (CID 118336240) is N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylpropoxy)benzamide is COc1ccc(CNC(=O)c2cc(-c3ncccc3CO)ccc2OCC(C)C)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is JNPKXLWPTCPHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-16(2)15-32-22-9-7-18(24-19(14-29)5-4-10-27-24)12-20(22)25(30)28-13-17-6-8-23(31-3)21(26)11-17/h4-12,16,29H,13-15H2,1-3H3,(H,28,30).
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylpropoxy)benzamide?
N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 438.50 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 118336240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).