N-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide

C25H24FN3O — CID 163847543

IUPACN-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide
SMILESCC1=NCc2ccc(-c3cccc(C(=O)NC(CN)c4cccc(C)c4F)c3)cc21
InChIInChI=1S/C25H24FN3O/c1-15-5-3-8-21(24(15)26)23(13-27)29-25(30)19-7-4-6-17(11-19)18-9-10-20-14-28-16(2)22(20)12-18/h3-12,23H,13-14,27H2,1-2H3,(H,29,30)
InChIKeyLAPPAQROBSHUPU-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.55
Rot. Bonds5

About N-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide

N-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide (PubChem CID 163847543) has the molecular formula C25H24FN3O and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide.

Molecular Properties

Compound NameN-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide
PubChem CID163847543
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC NameN-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide
SMILESCC1=NCc2ccc(-c3cccc(C(=O)NC(CN)c4cccc(C)c4F)c3)cc21
InChIInChI=1S/C25H24FN3O/c1-15-5-3-8-21(24(15)26)23(13-27)29-25(30)19-7-4-6-17(11-19)18-9-10-20-14-28-16(2)22(20)12-18/h3-12,23H,13-14,27H2,1-2H3,(H,29,30)
InChIKeyLAPPAQROBSHUPU-UHFFFAOYSA-N
XLogP4.55
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide?
The IUPAC name of N-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide (CID 163847543) is N-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide.
What is the SMILES notation for N-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide?
The canonical SMILES for N-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide is CC1=NCc2ccc(-c3cccc(C(=O)NC(CN)c4cccc(C)c4F)c3)cc21.
What is the InChIKey of N-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide?
The InChIKey is LAPPAQROBSHUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O/c1-15-5-3-8-21(24(15)26)23(13-27)29-25(30)19-7-4-6-17(11-19)18-9-10-20-14-28-16(2)22(20)12-18/h3-12,23H,13-14,27H2,1-2H3,(H,29,30).
What are the key properties of N-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide?
N-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide has a molecular weight of 401.49 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(2-fluoro-3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide is sourced from PubChem (CID 163847543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).