2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-1,1,1-trifluoro-3-(7-fluoro-2-methylquinazolin-5-yl)iminopropan-2-ol

C23H20ClF4N3O2 — CID 69108188

About 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-1,1,1-trifluoro-3-(7-fluoro-2-methylquinazolin-5-yl)iminopropan-2-ol

2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-1,1,1-trifluoro-3-(7-fluoro-2-methylquinazolin-5-yl)iminopropan-2-ol (PubChem CID 69108188) has the molecular formula C23H20ClF4N3O2 and a molecular weight of 481.88 g/mol. Its IUPAC name is 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-1,1,1-trifluoro-3-(7-fluoro-2-methylquinazolin-5-yl)iminopropan-2-ol.

Molecular Properties

• Compound Name: 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-1,1,1-trifluoro-3-(7-fluoro-2-methylquinazolin-5-yl)iminopropan-2-ol
• PubChem CID: 69108188
• Molecular Formula: C23H20ClF4N3O2
• Molecular Weight: 481.88 g/mol
• Exact Mass: 481.12
• IUPAC Name: 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-1,1,1-trifluoro-3-(7-fluoro-2-methylquinazolin-5-yl)iminopropan-2-ol
• SMILES: COc1c(Cl)cccc1C1(CC(O)(/C=N/c2cc(F)cc3nc(C)ncc23)C(F)(F)F)CC1
• InChI: InChI=1S/C23H20ClF4N3O2/c1-13-29-10-15-18(8-14(25)9-19(15)31-13)30-12-22(32,23(26,27)28)11-21(6-7-21)16-4-3-5-17(24)20(16)33-2/h3-5,8-10,12,32H,6-7,11H2,1-2H3/b30-12+
• InChIKey: ZKPCDPLHHGCZPG-PNQUVVCRSA-N
• XLogP: 5.86
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.88
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-1,1,1-trifluoro-3-(7-fluoro-2-methylquinazolin-5-yl)iminopropan-2-ol?

The IUPAC name of 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-1,1,1-trifluoro-3-(7-fluoro-2-methylquinazolin-5-yl)iminopropan-2-ol (CID 69108188) is 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-1,1,1-trifluoro-3-(7-fluoro-2-methylquinazolin-5-yl)iminopropan-2-ol.

What is the SMILES notation for 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-1,1,1-trifluoro-3-(7-fluoro-2-methylquinazolin-5-yl)iminopropan-2-ol?

The canonical SMILES for 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-1,1,1-trifluoro-3-(7-fluoro-2-methylquinazolin-5-yl)iminopropan-2-ol is COc1c(Cl)cccc1C1(CC(O)(/C=N/c2cc(F)cc3nc(C)ncc23)C(F)(F)F)CC1.

What is the InChIKey of 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-1,1,1-trifluoro-3-(7-fluoro-2-methylquinazolin-5-yl)iminopropan-2-ol?

The InChIKey is ZKPCDPLHHGCZPG-PNQUVVCRSA-N. The full InChI is InChI=1S/C23H20ClF4N3O2/c1-13-29-10-15-18(8-14(25)9-19(15)31-13)30-12-22(32,23(26,27)28)11-21(6-7-21)16-4-3-5-17(24)20(16)33-2/h3-5,8-10,12,32H,6-7,11H2,1-2H3/b30-12+.

What are the key properties of 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-1,1,1-trifluoro-3-(7-fluoro-2-methylquinazolin-5-yl)iminopropan-2-ol?

2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-1,1,1-trifluoro-3-(7-fluoro-2-methylquinazolin-5-yl)iminopropan-2-ol has a molecular weight of 481.88 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-1,1,1-trifluoro-3-(7-fluoro-2-methylquinazolin-5-yl)iminopropan-2-ol is sourced from PubChem (CID 69108188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).