(3R)-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]butan-1-one

C28H26F4N4O — CID 159469843

About (3R)-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]butan-1-one

(3R)-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]butan-1-one (PubChem CID 159469843) has the molecular formula C28H26F4N4O and a molecular weight of 510.54 g/mol. Its IUPAC name is (3R)-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]butan-1-one
• PubChem CID: 159469843
• Molecular Formula: C28H26F4N4O
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.20
• IUPAC Name: (3R)-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]butan-1-one
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)C[C@@H](C)c2ccc(F)c(C)c2)cc(-c2cccnc2C(F)(F)F)c1
• InChI: InChI=1S/C28H26F4N4O/c1-17(20-6-7-24(29)18(2)11-20)12-25(37)22-14-19(16-36-10-9-35(3)27(36)33)13-21(15-22)23-5-4-8-34-26(23)28(30,31)32/h4-11,13-15,17,33H,12,16H2,1-3H3/b33-27+/t17-/m1/s1
• InChIKey: LVQXHTRGWOZHPA-DQDYSSLSSA-N
• XLogP: 6.26
• TPSA: 63.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]butan-1-one?

The IUPAC name of (3R)-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]butan-1-one (CID 159469843) is (3R)-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]butan-1-one.

What is the SMILES notation for (3R)-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]butan-1-one?

The canonical SMILES for (3R)-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]butan-1-one is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)C[C@@H](C)c2ccc(F)c(C)c2)cc(-c2cccnc2C(F)(F)F)c1.

What is the InChIKey of (3R)-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]butan-1-one?

The InChIKey is LVQXHTRGWOZHPA-DQDYSSLSSA-N. The full InChI is InChI=1S/C28H26F4N4O/c1-17(20-6-7-24(29)18(2)11-20)12-25(37)22-14-19(16-36-10-9-35(3)27(36)33)13-21(15-22)23-5-4-8-34-26(23)28(30,31)32/h4-11,13-15,17,33H,12,16H2,1-3H3/b33-27+/t17-/m1/s1.

What are the key properties of (3R)-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]butan-1-one?

(3R)-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]butan-1-one has a molecular weight of 510.54 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]butan-1-one is sourced from PubChem (CID 159469843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).