1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane

C27H38F3N3O5 — CID 144985736

About 1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane

1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane (PubChem CID 144985736) has the molecular formula C27H38F3N3O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is 1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane
• PubChem CID: 144985736
• Molecular Formula: C27H38F3N3O5
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.28
• IUPAC Name: 1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane
• SMILES: CC.CC(=O)c1ccc(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc1
• InChI: InChI=1S/C25H32F3N3O5.C2H6/c1-13(2)19(21(33)25(26,27)28)29-23(35)18-7-6-12-31(18)24(36)20(14(3)4)30-22(34)17-10-8-16(9-11-17)15(5)32;1-2/h8-11,13-14,18-20H,6-7,12H2,1-5H3,(H,29,35)(H,30,34);1-2H3
• InChIKey: BVIJNAIAKSMMKQ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane?

The IUPAC name of 1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane (CID 144985736) is 1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane.

What is the SMILES notation for 1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane?

The canonical SMILES for 1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane is CC.CC(=O)c1ccc(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc1.

What is the InChIKey of 1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane?

The InChIKey is BVIJNAIAKSMMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O5.C2H6/c1-13(2)19(21(33)25(26,27)28)29-23(35)18-7-6-12-31(18)24(36)20(14(3)4)30-22(34)17-10-8-16(9-11-17)15(5)32;1-2/h8-11,13-14,18-20H,6-7,12H2,1-5H3,(H,29,35)(H,30,34);1-2H3.

What are the key properties of 1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane?

1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane has a molecular weight of 541.61 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 144985736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).