N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane

C31H39F3N4O3 — CID 144716217

About N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane

N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane (PubChem CID 144716217) has the molecular formula C31H39F3N4O3 and a molecular weight of 572.67 g/mol. Its IUPAC name is N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane.

Molecular Properties

• Compound Name: N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane
• PubChem CID: 144716217
• Molecular Formula: C31H39F3N4O3
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.30
• IUPAC Name: N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane
• SMILES: CC.O=C(CO)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C29H33F3N4O3.C2H6/c30-22-6-7-24(31)23(12-22)26-17-35(15-19-4-2-1-3-5-19)29(34-26)28(20-8-10-39-11-9-20)36(27(38)18-37)16-21-13-33-14-25(21)32;1-2/h1-7,12,17,20-21,25,28,33,37H,8-11,13-16,18H2;1-2H3/t21-,25-,28+;/m0./s1
• InChIKey: ZBFNJBXTFLGIPL-YWTKXRQFSA-N
• XLogP: 4.75
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane?

The IUPAC name of N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane (CID 144716217) is N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane.

What is the SMILES notation for N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane?

The canonical SMILES for N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane is CC.O=C(CO)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.

What is the InChIKey of N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane?

The InChIKey is ZBFNJBXTFLGIPL-YWTKXRQFSA-N. The full InChI is InChI=1S/C29H33F3N4O3.C2H6/c30-22-6-7-24(31)23(12-22)26-17-35(15-19-4-2-1-3-5-19)29(34-26)28(20-8-10-39-11-9-20)36(27(38)18-37)16-21-13-33-14-25(21)32;1-2/h1-7,12,17,20-21,25,28,33,37H,8-11,13-16,18H2;1-2H3/t21-,25-,28+;/m0./s1.

What are the key properties of N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane?

N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane has a molecular weight of 572.67 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane is sourced from PubChem (CID 144716217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).