3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide

C21H18Cl2FN3O — CID 146370787

IUPAC3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
SMILESCc1nc(F)ccc1-c1cc(CN)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C21H18Cl2FN3O/c1-12-17(3-5-20(24)27-12)15-6-14(10-25)7-16(9-15)21(28)26-11-13-2-4-18(22)19(23)8-13/h2-9H,10-11,25H2,1H3,(H,26,28)
InChIKeyHEDIZGOCQMOFHP-UHFFFAOYSA-N
MW418.30 g/mol
LogP4.89
Rot. Bonds5

About 3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide

3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide (PubChem CID 146370787) has the molecular formula C21H18Cl2FN3O and a molecular weight of 418.30 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
PubChem CID146370787
Molecular FormulaC21H18Cl2FN3O
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Name3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
SMILESCc1nc(F)ccc1-c1cc(CN)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C21H18Cl2FN3O/c1-12-17(3-5-20(24)27-12)15-6-14(10-25)7-16(9-15)21(28)26-11-13-2-4-18(22)19(23)8-13/h2-9H,10-11,25H2,1H3,(H,26,28)
InChIKeyHEDIZGOCQMOFHP-UHFFFAOYSA-N
XLogP4.89
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
CID 159580351
3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(4-methyl-3-pyridinyl)benzamide
CID 146371044
N-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide
CID 146371005
3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide
CID 146456239
N-[(3,4-dichlorophenyl)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
CID 146370810
4-(aminomethyl)-N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62537954
[1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid
CID 146456451
2,6-dichloro-4-[(3,4-dichlorophenyl)methylcarbamoyl]benzoic acid
CID 157035965
N-[[4-(aminomethyl)phenyl]methyl]-3-chloro-4-fluorobenzamide
CID 82880028
N-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-(2-methoxyphenyl)benzamide
CID 146370941
4-(3-chloro-2-pyridinyl)-N-[(3,4-dichlorophenyl)methyl]-3-fluorobenzamide
CID 59672600
2-(4-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24948936

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
The IUPAC name of 3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide (CID 146370787) is 3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for 3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
The canonical SMILES for 3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide is Cc1nc(F)ccc1-c1cc(CN)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
The InChIKey is HEDIZGOCQMOFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O/c1-12-17(3-5-20(24)27-12)15-6-14(10-25)7-16(9-15)21(28)26-11-13-2-4-18(22)19(23)8-13/h2-9H,10-11,25H2,1H3,(H,26,28).
What are the key properties of 3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide has a molecular weight of 418.30 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 146370787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).