(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide

C22H22F3N3O3 — CID 177351831

About (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide

(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide (PubChem CID 177351831) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide
• PubChem CID: 177351831
• Molecular Formula: C22H22F3N3O3
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.16
• IUPAC Name: (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide
• SMILES: C[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2ccc(F)cc2c1=O)C(C)(C)C)c1ccc(F)cc1F
• InChI: InChI=1S/C22H22F3N3O3/c1-11(14-7-5-13(24)10-16(14)25)26-19(29)18(22(2,3)4)28-20(30)15-9-12(23)6-8-17(15)27-21(28)31/h5-11,18H,1-4H3,(H,26,29)(H,27,31)/t11-,18-/m1/s1
• InChIKey: AKYXBIOSJRKREU-ADLMAVQZSA-N
• XLogP: 3.57
• TPSA: 83.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide?

The IUPAC name of (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide (CID 177351831) is (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide.

What is the SMILES notation for (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide?

The canonical SMILES for (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide is C[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2ccc(F)cc2c1=O)C(C)(C)C)c1ccc(F)cc1F.

What is the InChIKey of (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide?

The InChIKey is AKYXBIOSJRKREU-ADLMAVQZSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-11(14-7-5-13(24)10-16(14)25)26-19(29)18(22(2,3)4)28-20(30)15-9-12(23)6-8-17(15)27-21(28)31/h5-11,18H,1-4H3,(H,26,29)(H,27,31)/t11-,18-/m1/s1.

What are the key properties of (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide?

(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide has a molecular weight of 433.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide is sourced from PubChem (CID 177351831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).