N'-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]ethanimidamide

C32H35F4N3O4 — CID 159264625

About N'-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]ethanimidamide

N'-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]ethanimidamide (PubChem CID 159264625) has the molecular formula C32H35F4N3O4 and a molecular weight of 601.64 g/mol. Its IUPAC name is N'-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]ethanimidamide.

Molecular Properties

• Compound Name: N'-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]ethanimidamide
• PubChem CID: 159264625
• Molecular Formula: C32H35F4N3O4
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.26
• IUPAC Name: N'-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]ethanimidamide
• SMILES: COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)/N=C(\C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)ccc1OC1CC1
• InChI: InChI=1S/C32H35F4N3O4/c1-18-14-20(6-10-24(18)33)25-16-22(30(3,4)39-19(2)37)17-29(38-25)31(41,32(34,35)36)13-12-26(40)21-7-11-27(28(15-21)42-5)43-23-8-9-23/h6-7,10-11,14-17,23,41H,8-9,12-13H2,1-5H3,(H2,37,39)
• InChIKey: QTFQVLDYAUTJND-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 107.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]ethanimidamide?

The IUPAC name of N'-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]ethanimidamide (CID 159264625) is N'-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]ethanimidamide.

What is the SMILES notation for N'-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]ethanimidamide?

The canonical SMILES for N'-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]ethanimidamide is COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)/N=C(\C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)ccc1OC1CC1.

What is the InChIKey of N'-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]ethanimidamide?

The InChIKey is QTFQVLDYAUTJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F4N3O4/c1-18-14-20(6-10-24(18)33)25-16-22(30(3,4)39-19(2)37)17-29(38-25)31(41,32(34,35)36)13-12-26(40)21-7-11-27(28(15-21)42-5)43-23-8-9-23/h6-7,10-11,14-17,23,41H,8-9,12-13H2,1-5H3,(H2,37,39).

What are the key properties of N'-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]ethanimidamide?

N'-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]ethanimidamide has a molecular weight of 601.64 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[2-[5-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]ethanimidamide is sourced from PubChem (CID 159264625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).