1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone

C26H23F3N2O2 — CID 58381206

IUPAC1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(CCc3ccc(OC(C)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H23F3N2O2/c1-16(32)21-5-3-4-6-22(21)19-10-13-23-24(15-19)31-25(30-23)14-9-18-7-11-20(12-8-18)33-17(2)26(27,28)29/h3-8,10-13,15,17H,9,14H2,1-2H3,(H,30,31)
InChIKeyNOKVTSNZAZLEAQ-UHFFFAOYSA-N
MW452.48 g/mol
LogP6.55
Rot. Bonds7

About 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone

1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 58381206) has the molecular formula C26H23F3N2O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID58381206
Molecular FormulaC26H23F3N2O2
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(CCc3ccc(OC(C)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H23F3N2O2/c1-16(32)21-5-3-4-6-22(21)19-10-13-23-24(15-19)31-25(30-23)14-9-18-7-11-20(12-8-18)33-17(2)26(27,28)29/h3-8,10-13,15,17H,9,14H2,1-2H3,(H,30,31)
InChIKeyNOKVTSNZAZLEAQ-UHFFFAOYSA-N
XLogP6.55
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 56.55
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-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 58381206) is 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(CCc3ccc(OC(C)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The InChIKey is NOKVTSNZAZLEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O2/c1-16(32)21-5-3-4-6-22(21)19-10-13-23-24(15-19)31-25(30-23)14-9-18-7-11-20(12-8-18)33-17(2)26(27,28)29/h3-8,10-13,15,17H,9,14H2,1-2H3,(H,30,31).
What are the key properties of 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 452.48 g/mol, XLogP of 6.55, 7 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-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 58381206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).