1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one

C29H28F4N4O3 — CID 69343002

IUPAC1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one
SMILESCC(=O)CN1CCN(c2cc3c(cc2F)nc(COc2ccccc2)n3Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H28F4N4O3/c1-20(38)17-35-11-13-36(14-12-35)26-16-27-25(15-24(26)30)34-28(19-39-22-5-3-2-4-6-22)37(27)18-21-7-9-23(10-8-21)40-29(31,32)33/h2-10,15-16H,11-14,17-19H2,1H3
InChIKeyKHWIADXDDFJUIA-UHFFFAOYSA-N
MW556.56 g/mol
LogP5.41
Rot. Bonds9

About 1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one

1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one (PubChem CID 69343002) has the molecular formula C29H28F4N4O3 and a molecular weight of 556.56 g/mol. Its IUPAC name is 1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one
PubChem CID69343002
Molecular FormulaC29H28F4N4O3
Molecular Weight556.56 g/mol
Exact Mass556.21
IUPAC Name1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one
SMILESCC(=O)CN1CCN(c2cc3c(cc2F)nc(COc2ccccc2)n3Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H28F4N4O3/c1-20(38)17-35-11-13-36(14-12-35)26-16-27-25(15-24(26)30)34-28(19-39-22-5-3-2-4-6-22)37(27)18-21-7-9-23(10-8-21)40-29(31,32)33/h2-10,15-16H,11-14,17-19H2,1H3
InChIKeyKHWIADXDDFJUIA-UHFFFAOYSA-N
XLogP5.41
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Etonitazene
CID 13493
Protonitazene
CID 156589001
N,N-Diethyl-2-((4-(1-methylethoxy)phenyl)methyl)-5-nitro-1H-benzimidazole-1-ethanamine
CID 145721979
1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
CID 746182
[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl][1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]methanone
CID 10917690
N-(2-(isopropylamino)-1-methyl-1H-benzo[d]imidazol-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 11188955
N-(1-methyl-2-(pyrrolidin-1-yl)-1H-benzo[d]imidazol-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 11281523
N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-1-methyl-1H-benzo[d]imidazol-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 16665072
2-Methyl-1-[2-(4-methylphenoxy)ethyl]benzimidazole
CID 790960
Butonitazene
CID 156588955
Etonitazepipne
CID 162623834
1-ethyl-2-[(4-methylphenoxy)methyl]-1H-1,3-benzodiazole
CID 800809

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one?
The IUPAC name of 1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one (CID 69343002) is 1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one is CC(=O)CN1CCN(c2cc3c(cc2F)nc(COc2ccccc2)n3Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one?
The InChIKey is KHWIADXDDFJUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O3/c1-20(38)17-35-11-13-36(14-12-35)26-16-27-25(15-24(26)30)34-28(19-39-22-5-3-2-4-6-22)37(27)18-21-7-9-23(10-8-21)40-29(31,32)33/h2-10,15-16H,11-14,17-19H2,1H3.
What are the key properties of 1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one?
1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one has a molecular weight of 556.56 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one is sourced from PubChem (CID 69343002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).