3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

C28H29F3N6O — CID 146455752

IUPAC3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC2(c3cccc(C)c3)CCC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C28H29F3N6O/c1-18-6-4-7-22(12-18)27(8-5-9-27)33-25(38)21-14-19(16-37-11-10-35(2)26(37)32)13-20(15-21)23-17-36(3)34-24(23)28(29,30)31/h4,6-7,10-15,17,32H,5,8-9,16H2,1-3H3,(H,33,38)/b32-26+
InChIKeyRPRGZZMBIJZKBP-HMZBKAONSA-N
MW522.58 g/mol
LogP4.89
Rot. Bonds6

About 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146455752) has the molecular formula C28H29F3N6O and a molecular weight of 522.58 g/mol. Its IUPAC name is 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146455752
Molecular FormulaC28H29F3N6O
Molecular Weight522.58 g/mol
Exact Mass522.24
IUPAC Name3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC2(c3cccc(C)c3)CCC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C28H29F3N6O/c1-18-6-4-7-22(12-18)27(8-5-9-27)33-25(38)21-14-19(16-37-11-10-35(2)26(37)32)13-20(15-21)23-17-36(3)34-24(23)28(29,30)31/h4,6-7,10-15,17,32H,5,8-9,16H2,1-3H3,(H,33,38)/b32-26+
InChIKeyRPRGZZMBIJZKBP-HMZBKAONSA-N
XLogP4.89
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146455752) is 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC2(c3cccc(C)c3)CCC2)cc(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is RPRGZZMBIJZKBP-HMZBKAONSA-N. The full InChI is InChI=1S/C28H29F3N6O/c1-18-6-4-7-22(12-18)27(8-5-9-27)33-25(38)21-14-19(16-37-11-10-35(2)26(37)32)13-20(15-21)23-17-36(3)34-24(23)28(29,30)31/h4,6-7,10-15,17,32H,5,8-9,16H2,1-3H3,(H,33,38)/b32-26+.
What are the key properties of 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 522.58 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146455752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).