(3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one

C27H29F4N3O — CID 158142412

About (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one

(3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one (PubChem CID 158142412) has the molecular formula C27H29F4N3O and a molecular weight of 487.54 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one
• PubChem CID: 158142412
• Molecular Formula: C27H29F4N3O
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.22
• IUPAC Name: (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)C[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C(C)C(F)(F)F)c1
• InChI: InChI=1S/C27H29F4N3O/c1-16-10-20(6-7-24(16)28)23(19-4-5-19)14-25(35)22-12-18(15-34-9-8-33(3)26(34)32)11-21(13-22)17(2)27(29,30)31/h6-13,17,19,23,32H,4-5,14-15H2,1-3H3/b32-26+/t17?,23-/m0/s1
• InChIKey: FUCIXWUYIRXGLM-QSCLXOCRSA-N
• XLogP: 6.23
• TPSA: 50.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one?

The IUPAC name of (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one (CID 158142412) is (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one.

What is the SMILES notation for (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one?

The canonical SMILES for (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)C[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C(C)C(F)(F)F)c1.

What is the InChIKey of (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one?

The InChIKey is FUCIXWUYIRXGLM-QSCLXOCRSA-N. The full InChI is InChI=1S/C27H29F4N3O/c1-16-10-20(6-7-24(16)28)23(19-4-5-19)14-25(35)22-12-18(15-34-9-8-33(3)26(34)32)11-21(13-22)17(2)27(29,30)31/h6-13,17,19,23,32H,4-5,14-15H2,1-3H3/b32-26+/t17?,23-/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one?

(3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one has a molecular weight of 487.54 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1-[3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one is sourced from PubChem (CID 158142412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).