N-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-5-methyl-3-pyridinyl)benzamide

C24H22Cl2FN5O — CID 146370966

IUPACN-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-5-methyl-3-pyridinyl)benzamide
SMILESCc1cc(-c2cc(CNC3=NCCN3)cc(C(=O)NCc3ccc(Cl)c(Cl)c3)c2)cnc1F
InChIInChI=1S/C24H22Cl2FN5O/c1-14-6-19(13-30-22(14)27)17-7-16(12-32-24-28-4-5-29-24)8-18(10-17)23(33)31-11-15-2-3-20(25)21(26)9-15/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,31,33)(H2,28,29,32)
InChIKeyXOTCGPMVFVNIDY-UHFFFAOYSA-N
MW486.38 g/mol
LogP4.48
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-5-methyl-3-pyridinyl)benzamide

N-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-5-methyl-3-pyridinyl)benzamide (PubChem CID 146370966) has the molecular formula C24H22Cl2FN5O and a molecular weight of 486.38 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-5-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-5-methyl-3-pyridinyl)benzamide
PubChem CID146370966
Molecular FormulaC24H22Cl2FN5O
Molecular Weight486.38 g/mol
Exact Mass485.12
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-5-methyl-3-pyridinyl)benzamide
SMILESCc1cc(-c2cc(CNC3=NCCN3)cc(C(=O)NCc3ccc(Cl)c(Cl)c3)c2)cnc1F
InChIInChI=1S/C24H22Cl2FN5O/c1-14-6-19(13-30-22(14)27)17-7-16(12-32-24-28-4-5-29-24)8-18(10-17)23(33)31-11-15-2-3-20(25)21(26)9-15/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,31,33)(H2,28,29,32)
InChIKeyXOTCGPMVFVNIDY-UHFFFAOYSA-N
XLogP4.48
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 54.48
H-Bond Donors ≤ 53
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-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-5-methyl-3-pyridinyl)benzamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-5-methyl-3-pyridinyl)benzamide (CID 146370966) is N-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-5-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-5-methyl-3-pyridinyl)benzamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-5-methyl-3-pyridinyl)benzamide is Cc1cc(-c2cc(CNC3=NCCN3)cc(C(=O)NCc3ccc(Cl)c(Cl)c3)c2)cnc1F.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-5-methyl-3-pyridinyl)benzamide?
The InChIKey is XOTCGPMVFVNIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN5O/c1-14-6-19(13-30-22(14)27)17-7-16(12-32-24-28-4-5-29-24)8-18(10-17)23(33)31-11-15-2-3-20(25)21(26)9-15/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,31,33)(H2,28,29,32).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-5-methyl-3-pyridinyl)benzamide?
N-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-5-methyl-3-pyridinyl)benzamide has a molecular weight of 486.38 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-5-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 146370966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).