N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(methylamino)benzamide

C22H22FN3O2 — CID 126629396

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(methylamino)benzamide
SMILESCNc1ccc(-c2ncccc2CO)cc1C(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C22H22FN3O2/c1-14-5-6-15(10-19(14)23)12-26-22(28)18-11-16(7-8-20(18)24-2)21-17(13-27)4-3-9-25-21/h3-11,24,27H,12-13H2,1-2H3,(H,26,28)
InChIKeyLQNGJFWKECSDGW-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.66
Rot. Bonds6

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

N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(methylamino)benzamide (PubChem CID 126629396) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(methylamino)benzamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(methylamino)benzamide
PubChem CID126629396
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(methylamino)benzamide
SMILESCNc1ccc(-c2ncccc2CO)cc1C(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C22H22FN3O2/c1-14-5-6-15(10-19(14)23)12-26-22(28)18-11-16(7-8-20(18)24-2)21-17(13-27)4-3-9-25-21/h3-11,24,27H,12-13H2,1-2H3,(H,26,28)
InChIKeyLQNGJFWKECSDGW-UHFFFAOYSA-N
XLogP3.66
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(methylamino)benzamide?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(methylamino)benzamide (CID 126629396) is N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(methylamino)benzamide.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(methylamino)benzamide?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(methylamino)benzamide is CNc1ccc(-c2ncccc2CO)cc1C(=O)NCc1ccc(C)c(F)c1.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(methylamino)benzamide?
The InChIKey is LQNGJFWKECSDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-14-5-6-15(10-19(14)23)12-26-22(28)18-11-16(7-8-20(18)24-2)21-17(13-27)4-3-9-25-21/h3-11,24,27H,12-13H2,1-2H3,(H,26,28).
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(methylamino)benzamide?
N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(methylamino)benzamide has a molecular weight of 379.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(methylamino)benzamide is sourced from PubChem (CID 126629396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).