N-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide

C30H30F3N7O2 — CID 90682049

IUPACN-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide
SMILESCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(CCNC(=O)C(F)(F)F)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIInChI=1S/C30H30F3N7O2/c1-2-42-22-7-3-19(4-8-22)27-35-23-9-5-20(17-25(23)37-27)28-36-24-10-6-21(18-26(24)38-28)40-15-13-39(14-16-40)12-11-34-29(41)30(31,32)33/h3-10,17-18H,2,11-16H2,1H3,(H,34,41)(H,35,37)(H,36,38)
InChIKeyFKUBXBKMAQGRBJ-UHFFFAOYSA-N
MW577.61 g/mol
LogP4.97
Rot. Bonds8

About N-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide

N-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 90682049) has the molecular formula C30H30F3N7O2 and a molecular weight of 577.61 g/mol. Its IUPAC name is N-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID90682049
Molecular FormulaC30H30F3N7O2
Molecular Weight577.61 g/mol
Exact Mass577.24
IUPAC NameN-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide
SMILESCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(CCNC(=O)C(F)(F)F)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIInChI=1S/C30H30F3N7O2/c1-2-42-22-7-3-19(4-8-22)27-35-23-9-5-20(17-25(23)37-27)28-36-24-10-6-21(18-26(24)38-28)40-15-13-39(14-16-40)12-11-34-29(41)30(31,32)33/h3-10,17-18H,2,11-16H2,1H3,(H,34,41)(H,35,37)(H,36,38)
InChIKeyFKUBXBKMAQGRBJ-UHFFFAOYSA-N
XLogP4.97
TPSA102.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.61
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide (CID 90682049) is N-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide is CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(CCNC(=O)C(F)(F)F)CC6)cc5[nH]4)cc3[nH]2)cc1.
What is the InChIKey of N-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is FKUBXBKMAQGRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O2/c1-2-42-22-7-3-19(4-8-22)27-35-23-9-5-20(17-25(23)37-27)28-36-24-10-6-21(18-26(24)38-28)40-15-13-39(14-16-40)12-11-34-29(41)30(31,32)33/h3-10,17-18H,2,11-16H2,1H3,(H,34,41)(H,35,37)(H,36,38).
What are the key properties of N-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide?
N-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 577.61 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90682049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).