tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid

C22H20F5N3O3 — CID 118276357

About tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid

tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid (PubChem CID 118276357) has the molecular formula C22H20F5N3O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid
• PubChem CID: 118276357
• Molecular Formula: C22H20F5N3O3
• Molecular Weight: 469.41 g/mol
• Exact Mass: 469.14
• IUPAC Name: tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid
• SMILES: C[C@@H](c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1cc(F)cc(F)c1)N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C22H20F5N3O3/c1-11(30(20(32)33)21(2,3)4)18-28-16-7-5-6-15(22(25,26)27)17(16)19(31)29(18)14-9-12(23)8-13(24)10-14/h5-11H,1-4H3,(H,32,33)/t11-/m0/s1
• InChIKey: LNRFYEIQHRRIEA-NSHDSACASA-N
• XLogP: 5.52
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.41
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid?

The IUPAC name of tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid (CID 118276357) is tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid?

The canonical SMILES for tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid is C[C@@H](c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1cc(F)cc(F)c1)N(C(=O)O)C(C)(C)C.

What is the InChIKey of tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid?

The InChIKey is LNRFYEIQHRRIEA-NSHDSACASA-N. The full InChI is InChI=1S/C22H20F5N3O3/c1-11(30(20(32)33)21(2,3)4)18-28-16-7-5-6-15(22(25,26)27)17(16)19(31)29(18)14-9-12(23)8-13(24)10-14/h5-11H,1-4H3,(H,32,33)/t11-/m0/s1.

What are the key properties of tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid?

tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid has a molecular weight of 469.41 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 118276357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).