4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C28H25F3N4O4 — CID 170949178

About 4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 170949178) has the molecular formula C28H25F3N4O4 and a molecular weight of 538.53 g/mol. Its IUPAC name is 4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
• PubChem CID: 170949178
• Molecular Formula: C28H25F3N4O4
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.18
• IUPAC Name: 4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)N1N=C(c2ccc(-c3ccc(OCC(F)(F)F)cc3)cc2)CC1c1ccc2c(c1)NCN2
• InChI: InChI=1S/C28H25F3N4O4/c29-28(30,31)15-39-21-8-5-18(6-9-21)17-1-3-19(4-2-17)23-14-25(35(34-23)26(36)11-12-27(37)38)20-7-10-22-24(13-20)33-16-32-22/h1-10,13,25,32-33H,11-12,14-16H2,(H,37,38)
• InChIKey: RHDNNZUIYFPIGT-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 103.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 170949178) is 4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2ccc(-c3ccc(OCC(F)(F)F)cc3)cc2)CC1c1ccc2c(c1)NCN2.

What is the InChIKey of 4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?

The InChIKey is RHDNNZUIYFPIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4/c29-28(30,31)15-39-21-8-5-18(6-9-21)17-1-3-19(4-2-17)23-14-25(35(34-23)26(36)11-12-27(37)38)20-7-10-22-24(13-20)33-16-32-22/h1-10,13,25,32-33H,11-12,14-16H2,(H,37,38).

What are the key properties of 4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?

4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 538.53 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 170949178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).