N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

C25H22Cl2FN5O — CID 138319680

IUPACN-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc(-c2ccc(F)nc2C)c1
InChIInChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34)/b29-25+
InChIKeyZPVQIJIWGMKMQN-XLVZBRSZSA-N
MW498.39 g/mol
LogP5.10
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 138319680) has the molecular formula C25H22Cl2FN5O and a molecular weight of 498.39 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
PubChem CID138319680
Molecular FormulaC25H22Cl2FN5O
Molecular Weight498.39 g/mol
Exact Mass497.12
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc(-c2ccc(F)nc2C)c1
InChIInChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34)/b29-25+
InChIKeyZPVQIJIWGMKMQN-XLVZBRSZSA-N
XLogP5.10
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.39
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 138319680) is N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc(-c2ccc(F)nc2C)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is ZPVQIJIWGMKMQN-XLVZBRSZSA-N. The full InChI is InChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34)/b29-25+.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 498.39 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 138319680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).