4-[4-(2,5-difluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-4-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]-N,3,3-trimethylbutanamide

C31H38F3N5O4 — CID 123203710

About 4-[4-(2,5-difluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-4-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]-N,3,3-trimethylbutanamide

4-[4-(2,5-difluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-4-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]-N,3,3-trimethylbutanamide (PubChem CID 123203710) has the molecular formula C31H38F3N5O4 and a molecular weight of 601.67 g/mol. Its IUPAC name is 4-[4-(2,5-difluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-4-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]-N,3,3-trimethylbutanamide.

Molecular Properties

• Compound Name: 4-[4-(2,5-difluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-4-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]-N,3,3-trimethylbutanamide
• PubChem CID: 123203710
• Molecular Formula: C31H38F3N5O4
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.29
• IUPAC Name: 4-[4-(2,5-difluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-4-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]-N,3,3-trimethylbutanamide
• SMILES: CNC(=O)CC(C)(C)C(c1nc(-c2cc(F)ccc2F)cn1Cc1cccc(O)c1)N(CC1CNCC1F)C(=O)C(C)O
• InChI: InChI=1S/C31H38F3N5O4/c1-18(40)30(43)39(16-20-13-36-14-25(20)34)28(31(2,3)12-27(42)35-4)29-37-26(23-11-21(32)8-9-24(23)33)17-38(29)15-19-6-5-7-22(41)10-19/h5-11,17-18,20,25,28,36,40-41H,12-16H2,1-4H3,(H,35,42)
• InChIKey: ROYXPJHHAKIAQG-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 119.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-difluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-4-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]-N,3,3-trimethylbutanamide?

The IUPAC name of 4-[4-(2,5-difluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-4-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]-N,3,3-trimethylbutanamide (CID 123203710) is 4-[4-(2,5-difluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-4-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]-N,3,3-trimethylbutanamide.

What is the SMILES notation for 4-[4-(2,5-difluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-4-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]-N,3,3-trimethylbutanamide?

The canonical SMILES for 4-[4-(2,5-difluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-4-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]-N,3,3-trimethylbutanamide is CNC(=O)CC(C)(C)C(c1nc(-c2cc(F)ccc2F)cn1Cc1cccc(O)c1)N(CC1CNCC1F)C(=O)C(C)O.

What is the InChIKey of 4-[4-(2,5-difluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-4-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]-N,3,3-trimethylbutanamide?

The InChIKey is ROYXPJHHAKIAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N5O4/c1-18(40)30(43)39(16-20-13-36-14-25(20)34)28(31(2,3)12-27(42)35-4)29-37-26(23-11-21(32)8-9-24(23)33)17-38(29)15-19-6-5-7-22(41)10-19/h5-11,17-18,20,25,28,36,40-41H,12-16H2,1-4H3,(H,35,42).

What are the key properties of 4-[4-(2,5-difluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-4-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]-N,3,3-trimethylbutanamide?

4-[4-(2,5-difluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-4-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]-N,3,3-trimethylbutanamide has a molecular weight of 601.67 g/mol, XLogP of 3.55, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,5-difluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-4-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 123203710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).