1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone

C26H21F3N2O2 — CID 59007944

IUPAC1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(OCC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H21F3N2O2/c1-15(32)19-4-2-3-5-20(19)17-8-11-23-24(12-17)31-25(30-23)22-13-21(22)16-6-9-18(10-7-16)33-14-26(27,28)29/h2-12,21-22H,13-14H2,1H3,(H,30,31)
InChIKeyUQGLPTSCHCUXMK-UHFFFAOYSA-N
MW450.46 g/mol
LogP6.64
Rot. Bonds6

About 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone

1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 59007944) has the molecular formula C26H21F3N2O2 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID59007944
Molecular FormulaC26H21F3N2O2
Molecular Weight450.46 g/mol
Exact Mass450.16
IUPAC Name1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(OCC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H21F3N2O2/c1-15(32)19-4-2-3-5-20(19)17-8-11-23-24(12-17)31-25(30-23)22-13-21(22)16-6-9-18(10-7-16)33-14-26(27,28)29/h2-12,21-22H,13-14H2,1H3,(H,30,31)
InChIKeyUQGLPTSCHCUXMK-UHFFFAOYSA-N
XLogP6.64
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 59007944) is 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(OCC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The InChIKey is UQGLPTSCHCUXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O2/c1-15(32)19-4-2-3-5-20(19)17-8-11-23-24(12-17)31-25(30-23)22-13-21(22)16-6-9-18(10-7-16)33-14-26(27,28)29/h2-12,21-22H,13-14H2,1H3,(H,30,31).
What are the key properties of 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 450.46 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 59007944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).