N-[2-(3,4-difluorophenyl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazine-2-carboxamide

C25H27F2N7O3 — CID 22488061

About N-[2-(3,4-difluorophenyl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazine-2-carboxamide

N-[2-(3,4-difluorophenyl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazine-2-carboxamide (PubChem CID 22488061) has the molecular formula C25H27F2N7O3 and a molecular weight of 511.53 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-difluorophenyl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazine-2-carboxamide
• PubChem CID: 22488061
• Molecular Formula: C25H27F2N7O3
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.21
• IUPAC Name: N-[2-(3,4-difluorophenyl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazine-2-carboxamide
• SMILES: O=C(NCCc1ccc(F)c(F)c1)C1CN(C(=O)C2CCOC2)CCN1c1ccnc(-n2ccnc2)n1
• InChI: InChI=1S/C25H27F2N7O3/c26-19-2-1-17(13-20(19)27)3-6-29-23(35)21-14-32(24(36)18-5-12-37-15-18)10-11-34(21)22-4-7-30-25(31-22)33-9-8-28-16-33/h1-2,4,7-9,13,16,18,21H,3,5-6,10-12,14-15H2,(H,29,35)
• InChIKey: WBWNJXODBOVMSJ-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazine-2-carboxamide?

The IUPAC name of N-[2-(3,4-difluorophenyl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazine-2-carboxamide (CID 22488061) is N-[2-(3,4-difluorophenyl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazine-2-carboxamide.

What is the SMILES notation for N-[2-(3,4-difluorophenyl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazine-2-carboxamide?

The canonical SMILES for N-[2-(3,4-difluorophenyl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazine-2-carboxamide is O=C(NCCc1ccc(F)c(F)c1)C1CN(C(=O)C2CCOC2)CCN1c1ccnc(-n2ccnc2)n1.

What is the InChIKey of N-[2-(3,4-difluorophenyl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazine-2-carboxamide?

The InChIKey is WBWNJXODBOVMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O3/c26-19-2-1-17(13-20(19)27)3-6-29-23(35)21-14-32(24(36)18-5-12-37-15-18)10-11-34(21)22-4-7-30-25(31-22)33-9-8-28-16-33/h1-2,4,7-9,13,16,18,21H,3,5-6,10-12,14-15H2,(H,29,35).

What are the key properties of N-[2-(3,4-difluorophenyl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazine-2-carboxamide?

N-[2-(3,4-difluorophenyl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazine-2-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-difluorophenyl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 22488061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).