4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-oxobutanamide

C24H28F3N3O4S — CID 59158590

About 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-oxobutanamide

4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-oxobutanamide (PubChem CID 59158590) has the molecular formula C24H28F3N3O4S and a molecular weight of 511.57 g/mol. Its IUPAC name is 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-oxobutanamide
• PubChem CID: 59158590
• Molecular Formula: C24H28F3N3O4S
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.18
• IUPAC Name: 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-oxobutanamide
• SMILES: COC[C@@H]1CCCN1C(=O)CC(C)(C)C(=O)Nc1nc(C(F)(F)F)c(C(=O)c2ccc(C)cc2)s1
• InChI: InChI=1S/C24H28F3N3O4S/c1-14-7-9-15(10-8-14)18(32)19-20(24(25,26)27)28-22(35-19)29-21(33)23(2,3)12-17(31)30-11-5-6-16(30)13-34-4/h7-10,16H,5-6,11-13H2,1-4H3,(H,28,29,33)/t16-/m0/s1
• InChIKey: GPKWJIGRZDICMN-INIZCTEOSA-N
• XLogP: 4.69
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-oxobutanamide?

The IUPAC name of 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-oxobutanamide (CID 59158590) is 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-oxobutanamide.

What is the SMILES notation for 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-oxobutanamide?

The canonical SMILES for 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-oxobutanamide is COC[C@@H]1CCCN1C(=O)CC(C)(C)C(=O)Nc1nc(C(F)(F)F)c(C(=O)c2ccc(C)cc2)s1.

What is the InChIKey of 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-oxobutanamide?

The InChIKey is GPKWJIGRZDICMN-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28F3N3O4S/c1-14-7-9-15(10-8-14)18(32)19-20(24(25,26)27)28-22(35-19)29-21(33)23(2,3)12-17(31)30-11-5-6-16(30)13-34-4/h7-10,16H,5-6,11-13H2,1-4H3,(H,28,29,33)/t16-/m0/s1.

What are the key properties of 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-oxobutanamide?

4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-oxobutanamide has a molecular weight of 511.57 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 59158590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).