(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide

C22H22ClF3N4O2 — CID 137269196

About (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide

(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide (PubChem CID 137269196) has the molecular formula C22H22ClF3N4O2 and a molecular weight of 466.89 g/mol. Its IUPAC name is (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
• PubChem CID: 137269196
• Molecular Formula: C22H22ClF3N4O2
• Molecular Weight: 466.89 g/mol
• Exact Mass: 466.14
• IUPAC Name: (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
• SMILES: CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H22ClF3N4O2/c1-12(2)19(28-17-9-8-13(10-15(17)23)22(24,25)26)21(32)30(3)11-18-27-16-7-5-4-6-14(16)20(31)29-18/h4-10,12,19,28H,11H2,1-3H3,(H,27,29,31)/t19-/m1/s1
• InChIKey: XOKGNAAFISGHMG-LJQANCHMSA-N
• XLogP: 4.69
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.89
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide?

The IUPAC name of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide (CID 137269196) is (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide.

What is the SMILES notation for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide?

The canonical SMILES for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide is CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide?

The InChIKey is XOKGNAAFISGHMG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2/c1-12(2)19(28-17-9-8-13(10-15(17)23)22(24,25)26)21(32)30(3)11-18-27-16-7-5-4-6-14(16)20(31)29-18/h4-10,12,19,28H,11H2,1-3H3,(H,27,29,31)/t19-/m1/s1.

What are the key properties of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide?

(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide has a molecular weight of 466.89 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide is sourced from PubChem (CID 137269196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).