N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C26H27F3N4O4 — CID 53482018

About N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53482018) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 53482018
• Molecular Formula: C26H27F3N4O4
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.20
• IUPAC Name: N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)C1CC1c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26N4O2.C2HF3O2/c29-23(20-16-19(20)17-6-2-1-3-7-17)25-12-15-27-13-10-18(11-14-27)28-22-9-5-4-8-21(22)26-24(28)30;3-2(4,5)1(6)7/h1-10,19-20H,11-16H2,(H,25,29)(H,26,30);(H,6,7)
• InChIKey: RBDIILAOPHUOAG-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 107.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 53482018) is N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)C1CC1c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is RBDIILAOPHUOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2.C2HF3O2/c29-23(20-16-19(20)17-6-2-1-3-7-17)25-12-15-27-13-10-18(11-14-27)28-22-9-5-4-8-21(22)26-24(28)30;3-2(4,5)1(6)7/h1-10,19-20H,11-16H2,(H,25,29)(H,26,30);(H,6,7).

What are the key properties of N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 516.52 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53482018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).