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

C25H25ClFN5O — CID 146370990

IUPACN-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
SMILESCc1cc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccc(F)nc3C)c2)ccc1Cl
InChIInChI=1S/C25H25ClFN5O/c1-15-9-17(3-5-22(15)26)13-30-24(33)20-11-18(14-31-25-28-7-8-29-25)10-19(12-20)21-4-6-23(27)32-16(21)2/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,30,33)(H2,28,29,31)
InChIKeyHYUIOAVDRVFASD-UHFFFAOYSA-N
MW465.96 g/mol
LogP4.14
Rot. Bonds6

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

N-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide (PubChem CID 146370990) has the molecular formula C25H25ClFN5O and a molecular weight of 465.96 g/mol. Its IUPAC name is N-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
PubChem CID146370990
Molecular FormulaC25H25ClFN5O
Molecular Weight465.96 g/mol
Exact Mass465.17
IUPAC NameN-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
SMILESCc1cc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccc(F)nc3C)c2)ccc1Cl
InChIInChI=1S/C25H25ClFN5O/c1-15-9-17(3-5-22(15)26)13-30-24(33)20-11-18(14-31-25-28-7-8-29-25)10-19(12-20)21-4-6-23(27)32-16(21)2/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,30,33)(H2,28,29,31)
InChIKeyHYUIOAVDRVFASD-UHFFFAOYSA-N
XLogP4.14
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 54.14
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-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
The IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide (CID 146370990) is N-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for N-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
The canonical SMILES for N-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide is Cc1cc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccc(F)nc3C)c2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
The InChIKey is HYUIOAVDRVFASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O/c1-15-9-17(3-5-22(15)26)13-30-24(33)20-11-18(14-31-25-28-7-8-29-25)10-19(12-20)21-4-6-23(27)32-16(21)2/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,30,33)(H2,28,29,31).
What are the key properties of N-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
N-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide has a molecular weight of 465.96 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 146370990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).