N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2,2,2-trifluoroacetamide

C29H30F3N5O2 — CID 11533920

IUPACN-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2,2,2-trifluoroacetamide
SMILESCCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)C(F)(F)F)cc5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C29H30F3N5O2/c1-2-20-6-8-21(9-7-20)27-34-24-4-3-5-25(26(24)35-27)37-16-14-36(15-17-37)18-19-39-23-12-10-22(11-13-23)33-28(38)29(30,31)32/h3-13H,2,14-19H2,1H3,(H,33,38)(H,34,35)
InChIKeyQBDQAQAOOWEBDM-UHFFFAOYSA-N
MW537.59 g/mol
LogP5.49
Rot. Bonds8

About N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2,2,2-trifluoroacetamide

N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 11533920) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2,2,2-trifluoroacetamide
PubChem CID11533920
Molecular FormulaC29H30F3N5O2
Molecular Weight537.59 g/mol
Exact Mass537.24
IUPAC NameN-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2,2,2-trifluoroacetamide
SMILESCCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)C(F)(F)F)cc5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C29H30F3N5O2/c1-2-20-6-8-21(9-7-20)27-34-24-4-3-5-25(26(24)35-27)37-16-14-36(15-17-37)18-19-39-23-12-10-22(11-13-23)33-28(38)29(30,31)32/h3-13H,2,14-19H2,1H3,(H,33,38)(H,34,35)
InChIKeyQBDQAQAOOWEBDM-UHFFFAOYSA-N
XLogP5.49
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2,2,2-trifluoroacetamide (CID 11533920) is N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2,2,2-trifluoroacetamide is CCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)C(F)(F)F)cc5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is QBDQAQAOOWEBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-2-20-6-8-21(9-7-20)27-34-24-4-3-5-25(26(24)35-27)37-16-14-36(15-17-37)18-19-39-23-12-10-22(11-13-23)33-28(38)29(30,31)32/h3-13H,2,14-19H2,1H3,(H,33,38)(H,34,35).
What are the key properties of N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2,2,2-trifluoroacetamide?
N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 537.59 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11533920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).