N-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide

C26H25ClFN5O2 — CID 146371005

IUPACN-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide
SMILESCc1cc(CNC(=O)c2cc(C/N=C3\NC(=O)CN3C)cc(-c3ccc(F)nc3C)c2)ccc1Cl
InChIInChI=1S/C26H25ClFN5O2/c1-15-8-17(4-6-22(15)27)12-29-25(35)20-10-18(13-30-26-32-24(34)14-33(26)3)9-19(11-20)21-5-7-23(28)31-16(21)2/h4-11H,12-14H2,1-3H3,(H,29,35)(H,30,32,34)
InChIKeyVLRXASQOVPPSHK-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.01
Rot. Bonds6

About N-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide

N-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide (PubChem CID 146371005) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is N-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide
PubChem CID146371005
Molecular FormulaC26H25ClFN5O2
Molecular Weight493.97 g/mol
Exact Mass493.17
IUPAC NameN-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide
SMILESCc1cc(CNC(=O)c2cc(C/N=C3\NC(=O)CN3C)cc(-c3ccc(F)nc3C)c2)ccc1Cl
InChIInChI=1S/C26H25ClFN5O2/c1-15-8-17(4-6-22(15)27)12-29-25(35)20-10-18(13-30-26-32-24(34)14-33(26)3)9-19(11-20)21-5-7-23(28)31-16(21)2/h4-11H,12-14H2,1-3H3,(H,29,35)(H,30,32,34)
InChIKeyVLRXASQOVPPSHK-UHFFFAOYSA-N
XLogP4.01
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
CID 146370787
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
N-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide
CID 146370933
N-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-methyl-3-pyridinyl)benzamide
CID 146370928
N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
CID 146371019
N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide
CID 146370853
3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide
CID 146456239
N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 146457786
3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(4-methyl-3-pyridinyl)benzamide
CID 146371044
2-benzylimino-1-methylimidazolidin-4-one
CID 137219218
N-[(4-chloro-3-methylphenyl)methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 154801359
N-[(3,4-dichlorophenyl)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
CID 146370810

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide?
The IUPAC name of 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) is N-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide.
What is the SMILES notation for N-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide?
The canonical SMILES for N-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide is Cc1cc(CNC(=O)c2cc(C/N=C3\NC(=O)CN3C)cc(-c3ccc(F)nc3C)c2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide?
The InChIKey is VLRXASQOVPPSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c1-15-8-17(4-6-22(15)27)12-29-25(35)20-10-18(13-30-26-32-24(34)14-33(26)3)9-19(11-20)21-5-7-23(28)31-16(21)2/h4-11H,12-14H2,1-3H3,(H,29,35)(H,30,32,34).
What are the key properties of N-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide?
N-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide has a molecular weight of 493.97 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methylphenyl)methyl]-3-(6-fluoro-2-methyl-3-pyridinyl)-5-[[(1-methyl-4-oxoimidazolidin-2-ylidene)amino]methyl]benzamide is sourced from PubChem (CID 146371005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).