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

C24H26FN3O2 — CID 126629401

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(propylamino)benzamide
SMILESCCCNc1ccc(-c2ncccc2CO)cc1C(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C24H26FN3O2/c1-3-10-26-22-9-8-18(23-19(15-29)5-4-11-27-23)13-20(22)24(30)28-14-17-7-6-16(2)21(25)12-17/h4-9,11-13,26,29H,3,10,14-15H2,1-2H3,(H,28,30)
InChIKeySMYPLMUOJYNVAN-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.44
Rot. Bonds8

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

N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(propylamino)benzamide (PubChem CID 126629401) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(propylamino)benzamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(propylamino)benzamide
PubChem CID126629401
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(propylamino)benzamide
SMILESCCCNc1ccc(-c2ncccc2CO)cc1C(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C24H26FN3O2/c1-3-10-26-22-9-8-18(23-19(15-29)5-4-11-27-23)13-20(22)24(30)28-14-17-7-6-16(2)21(25)12-17/h4-9,11-13,26,29H,3,10,14-15H2,1-2H3,(H,28,30)
InChIKeySMYPLMUOJYNVAN-UHFFFAOYSA-N
XLogP4.44
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.44
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-(propylamino)benzamide?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(propylamino)benzamide (CID 126629401) is N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(propylamino)benzamide.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(propylamino)benzamide?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(propylamino)benzamide is CCCNc1ccc(-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-(propylamino)benzamide?
The InChIKey is SMYPLMUOJYNVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-3-10-26-22-9-8-18(23-19(15-29)5-4-11-27-23)13-20(22)24(30)28-14-17-7-6-16(2)21(25)12-17/h4-9,11-13,26,29H,3,10,14-15H2,1-2H3,(H,28,30).
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(propylamino)benzamide?
N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(propylamino)benzamide has a molecular weight of 407.49 g/mol, XLogP of 4.44, 8 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-(propylamino)benzamide is sourced from PubChem (CID 126629401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).