5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;3-methyl-1-(2,2,2-trifluoroacetyl)imidazolidin-4-one;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(3-methyl-4-oxoimidazolidine-1-carbonyl)pyridine-2-carboxylate

C44H45F5N6O10 — CID 159140325

About 5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;3-methyl-1-(2,2,2-trifluoroacetyl)imidazolidin-4-one;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(3-methyl-4-oxoimidazolidine-1-carbonyl)pyridine-2-carboxylate

5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;3-methyl-1-(2,2,2-trifluoroacetyl)imidazolidin-4-one;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(3-methyl-4-oxoimidazolidine-1-carbonyl)pyridine-2-carboxylate (PubChem CID 159140325) has the molecular formula C44H45F5N6O10 and a molecular weight of 912.87 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;3-methyl-1-(2,2,2-trifluoroacetyl)imidazolidin-4-one;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(3-methyl-4-oxoimidazolidine-1-carbonyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;3-methyl-1-(2,2,2-trifluoroacetyl)imidazolidin-4-one;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(3-methyl-4-oxoimidazolidine-1-carbonyl)pyridine-2-carboxylate
• PubChem CID: 159140325
• Molecular Formula: C44H45F5N6O10
• Molecular Weight: 912.87 g/mol
• Exact Mass: 912.31
• IUPAC Name: 5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;3-methyl-1-(2,2,2-trifluoroacetyl)imidazolidin-4-one;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(3-methyl-4-oxoimidazolidine-1-carbonyl)pyridine-2-carboxylate
• SMILES: CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)cc1C(=O)N1CC(=O)N(C)C1.CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)cc1C(=O)O.CN1CN(C(=O)C(F)(F)F)CC1=O
• InChI: InChI=1S/C21H22FN3O4.C17H16FNO4.C6H7F3N2O2/c1-13(2)29-21(28)19-17(20(27)25-11-18(26)24(3)12-25)9-15(10-23-19)8-14-4-6-16(22)7-5-14;1-10(2)23-17(22)15-14(16(20)21)8-12(9-19-15)7-11-3-5-13(18)6-4-11;1-10-3-11(2-4(10)12)5(13)6(7,8)9/h4-7,9-10,13H,8,11-12H2,1-3H3;3-6,8-10H,7H2,1-2H3,(H,20,21);2-3H2,1H3
• InChIKey: KIABFPPASRFQII-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 196.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.87
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;3-methyl-1-(2,2,2-trifluoroacetyl)imidazolidin-4-one;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(3-methyl-4-oxoimidazolidine-1-carbonyl)pyridine-2-carboxylate?

The IUPAC name of 5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;3-methyl-1-(2,2,2-trifluoroacetyl)imidazolidin-4-one;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(3-methyl-4-oxoimidazolidine-1-carbonyl)pyridine-2-carboxylate (CID 159140325) is 5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;3-methyl-1-(2,2,2-trifluoroacetyl)imidazolidin-4-one;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(3-methyl-4-oxoimidazolidine-1-carbonyl)pyridine-2-carboxylate.

What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;3-methyl-1-(2,2,2-trifluoroacetyl)imidazolidin-4-one;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(3-methyl-4-oxoimidazolidine-1-carbonyl)pyridine-2-carboxylate?

The canonical SMILES for 5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;3-methyl-1-(2,2,2-trifluoroacetyl)imidazolidin-4-one;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(3-methyl-4-oxoimidazolidine-1-carbonyl)pyridine-2-carboxylate is CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)cc1C(=O)N1CC(=O)N(C)C1.CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)cc1C(=O)O.CN1CN(C(=O)C(F)(F)F)CC1=O.

What is the InChIKey of 5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;3-methyl-1-(2,2,2-trifluoroacetyl)imidazolidin-4-one;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(3-methyl-4-oxoimidazolidine-1-carbonyl)pyridine-2-carboxylate?

The InChIKey is KIABFPPASRFQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4.C17H16FNO4.C6H7F3N2O2/c1-13(2)29-21(28)19-17(20(27)25-11-18(26)24(3)12-25)9-15(10-23-19)8-14-4-6-16(22)7-5-14;1-10(2)23-17(22)15-14(16(20)21)8-12(9-19-15)7-11-3-5-13(18)6-4-11;1-10-3-11(2-4(10)12)5(13)6(7,8)9/h4-7,9-10,13H,8,11-12H2,1-3H3;3-6,8-10H,7H2,1-2H3,(H,20,21);2-3H2,1H3.

What are the key properties of 5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;3-methyl-1-(2,2,2-trifluoroacetyl)imidazolidin-4-one;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(3-methyl-4-oxoimidazolidine-1-carbonyl)pyridine-2-carboxylate?

5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;3-methyl-1-(2,2,2-trifluoroacetyl)imidazolidin-4-one;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(3-methyl-4-oxoimidazolidine-1-carbonyl)pyridine-2-carboxylate has a molecular weight of 912.87 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-fluorophenyl)methyl]-2-propan-2-yloxycarbonylpyridine-3-carboxylic acid;3-methyl-1-(2,2,2-trifluoroacetyl)imidazolidin-4-one;propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(3-methyl-4-oxoimidazolidine-1-carbonyl)pyridine-2-carboxylate is sourced from PubChem (CID 159140325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).