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

C27H23F3N2O2 — CID 58381115

IUPAC1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(OC(C)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C27H23F3N2O2/c1-15(33)20-5-3-4-6-21(20)18-9-12-24-25(13-18)32-26(31-24)23-14-22(23)17-7-10-19(11-8-17)34-16(2)27(28,29)30/h3-13,16,22-23H,14H2,1-2H3,(H,31,32)
InChIKeyMAZLDSHFBSPFJM-UHFFFAOYSA-N
MW464.49 g/mol
LogP7.03
Rot. Bonds6

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

1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 58381115) has the molecular formula C27H23F3N2O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID58381115
Molecular FormulaC27H23F3N2O2
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(OC(C)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C27H23F3N2O2/c1-15(33)20-5-3-4-6-21(20)18-9-12-24-25(13-18)32-26(31-24)23-14-22(23)17-7-10-19(11-8-17)34-16(2)27(28,29)30/h3-13,16,22-23H,14H2,1-2H3,(H,31,32)
InChIKeyMAZLDSHFBSPFJM-UHFFFAOYSA-N
XLogP7.03
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 57.03
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]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 58381115) is 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(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]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The InChIKey is MAZLDSHFBSPFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O2/c1-15(33)20-5-3-4-6-21(20)18-9-12-24-25(13-18)32-26(31-24)23-14-22(23)17-7-10-19(11-8-17)34-16(2)27(28,29)30/h3-13,16,22-23H,14H2,1-2H3,(H,31,32).
What are the key properties of 1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 464.49 g/mol, XLogP of 7.03, 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-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 58381115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).