3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid

C35H38F3N5O5 — CID 171929618

About 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid

3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 171929618) has the molecular formula C35H38F3N5O5 and a molecular weight of 665.71 g/mol. Its IUPAC name is 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171929618
• Molecular Formula: C35H38F3N5O5
• Molecular Weight: 665.71 g/mol
• Exact Mass: 665.28
• IUPAC Name: 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)CCn1c(CC)nc2ccccc21)c1nnc(-c2ccc3ccccc3c2)o1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H37N5O3.C2HF3O2/c1-3-26(39)14-6-5-7-16-28(33-37-36-32(41-33)25-19-18-23-12-8-9-13-24(23)22-25)35-31(40)20-21-38-29-17-11-10-15-27(29)34-30(38)4-2;3-2(4,5)1(6)7/h8-13,15,17-19,22,28H,3-7,14,16,20-21H2,1-2H3,(H,35,40);(H,6,7)/t28-;/m0./s1
• InChIKey: PXXAYFPNGOVTTL-JCOPYZAKSA-N
• XLogP: 7.61
• TPSA: 140.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.71
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid (CID 171929618) is 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)CCCCC[C@H](NC(=O)CCn1c(CC)nc2ccccc21)c1nnc(-c2ccc3ccccc3c2)o1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is PXXAYFPNGOVTTL-JCOPYZAKSA-N. The full InChI is InChI=1S/C33H37N5O3.C2HF3O2/c1-3-26(39)14-6-5-7-16-28(33-37-36-32(41-33)25-19-18-23-12-8-9-13-24(23)22-25)35-31(40)20-21-38-29-17-11-10-15-27(29)34-30(38)4-2;3-2(4,5)1(6)7/h8-13,15,17-19,22,28H,3-7,14,16,20-21H2,1-2H3,(H,35,40);(H,6,7)/t28-;/m0./s1.

What are the key properties of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid?

3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 665.71 g/mol, XLogP of 7.61, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171929618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).