[4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C22H22F4N4O — CID 52879137

IUPAC[4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCCn1c(CN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc2cc(F)ccc21
InChIInChI=1S/C22H22F4N4O/c1-2-30-19-8-7-15(23)13-18(19)27-20(30)14-28-9-11-29(12-10-28)21(31)16-5-3-4-6-17(16)22(24,25)26/h3-8,13H,2,9-12,14H2,1H3
InChIKeyKELVNPODFVYNQE-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.17
Rot. Bonds4

About [4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 52879137) has the molecular formula C22H22F4N4O and a molecular weight of 434.44 g/mol. Its IUPAC name is [4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID52879137
Molecular FormulaC22H22F4N4O
Molecular Weight434.44 g/mol
Exact Mass434.17
IUPAC Name[4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCCn1c(CN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc2cc(F)ccc21
InChIInChI=1S/C22H22F4N4O/c1-2-30-19-8-7-15(23)13-18(19)27-20(30)14-28-9-11-29(12-10-28)21(31)16-5-3-4-6-17(16)22(24,25)26/h3-8,13H,2,9-12,14H2,1H3
InChIKeyKELVNPODFVYNQE-UHFFFAOYSA-N
XLogP4.17
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 52879137) is [4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is CCn1c(CN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc2cc(F)ccc21.
What is the InChIKey of [4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is KELVNPODFVYNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O/c1-2-30-19-8-7-15(23)13-18(19)27-20(30)14-28-9-11-29(12-10-28)21(31)16-5-3-4-6-17(16)22(24,25)26/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of [4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 434.44 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 52879137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).