4,4,4-trifluoro-3-hydroxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylimidazol-2-yl)butanamide

C21H27F3N4O3 — CID 55521364

About 4,4,4-trifluoro-3-hydroxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylimidazol-2-yl)butanamide

4,4,4-trifluoro-3-hydroxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 55521364) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-3-hydroxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylimidazol-2-yl)butanamide
• PubChem CID: 55521364
• Molecular Formula: C21H27F3N4O3
• Molecular Weight: 440.47 g/mol
• Exact Mass: 440.20
• IUPAC Name: 4,4,4-trifluoro-3-hydroxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylimidazol-2-yl)butanamide
• SMILES: COc1cccc(C(CNC(=O)CC(O)(c2nccn2C)C(F)(F)F)N2CCCC2)c1
• InChI: InChI=1S/C21H27F3N4O3/c1-27-11-8-25-19(27)20(30,21(22,23)24)13-18(29)26-14-17(28-9-3-4-10-28)15-6-5-7-16(12-15)31-2/h5-8,11-12,17,30H,3-4,9-10,13-14H2,1-2H3,(H,26,29)
• InChIKey: NPEBGKZUPOJEJN-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.47
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylimidazol-2-yl)butanamide?

The IUPAC name of 4,4,4-trifluoro-3-hydroxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylimidazol-2-yl)butanamide (CID 55521364) is 4,4,4-trifluoro-3-hydroxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylimidazol-2-yl)butanamide.

What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylimidazol-2-yl)butanamide?

The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylimidazol-2-yl)butanamide is COc1cccc(C(CNC(=O)CC(O)(c2nccn2C)C(F)(F)F)N2CCCC2)c1.

What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylimidazol-2-yl)butanamide?

The InChIKey is NPEBGKZUPOJEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3/c1-27-11-8-25-19(27)20(30,21(22,23)24)13-18(29)26-14-17(28-9-3-4-10-28)15-6-5-7-16(12-15)31-2/h5-8,11-12,17,30H,3-4,9-10,13-14H2,1-2H3,(H,26,29).

What are the key properties of 4,4,4-trifluoro-3-hydroxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylimidazol-2-yl)butanamide?

4,4,4-trifluoro-3-hydroxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 440.47 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-3-hydroxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 55521364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).