1H-benzimidazol-2-yl-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone

C22H16F3N5O2 — CID 58546761

IUPAC1H-benzimidazol-2-yl-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2-c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C22H16F3N5O2/c23-22(24,25)32-15-5-3-4-13(10-15)18-19(27-9-8-26-18)14-11-30(12-14)21(31)20-28-16-6-1-2-7-17(16)29-20/h1-10,14H,11-12H2,(H,28,29)
InChIKeySIKKBWWIIMWRKB-UHFFFAOYSA-N
MW439.40 g/mol
LogP4.16
Rot. Bonds4

About 1H-benzimidazol-2-yl-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone

1H-benzimidazol-2-yl-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone (PubChem CID 58546761) has the molecular formula C22H16F3N5O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone
PubChem CID58546761
Molecular FormulaC22H16F3N5O2
Molecular Weight439.40 g/mol
Exact Mass439.13
IUPAC Name1H-benzimidazol-2-yl-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2-c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C22H16F3N5O2/c23-22(24,25)32-15-5-3-4-13(10-15)18-19(27-9-8-26-18)14-11-30(12-14)21(31)20-28-16-6-1-2-7-17(16)29-20/h1-10,14H,11-12H2,(H,28,29)
InChIKeySIKKBWWIIMWRKB-UHFFFAOYSA-N
XLogP4.16
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone (CID 58546761) is 1H-benzimidazol-2-yl-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone is O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2-c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of 1H-benzimidazol-2-yl-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone?
The InChIKey is SIKKBWWIIMWRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2/c23-22(24,25)32-15-5-3-4-13(10-15)18-19(27-9-8-26-18)14-11-30(12-14)21(31)20-28-16-6-1-2-7-17(16)29-20/h1-10,14H,11-12H2,(H,28,29).
What are the key properties of 1H-benzimidazol-2-yl-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone?
1H-benzimidazol-2-yl-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone has a molecular weight of 439.40 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[3-[3-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 58546761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).