1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;bis([3-(3-chloropyrazin-2-yl)azetidin-1-yl]-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanone);1,1,1-trifluoro-2-iodoethane

C51H40Cl3F9IN15O3 — CID 159357303

IUPAC1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;bis([3-(3-chloropyrazin-2-yl)azetidin-1-yl]-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanone);1,1,1-trifluoro-2-iodoethane
SMILESFC(F)(F)CI.O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2Cl)C1.O=C(c1nc2ccccc2n1CC(F)(F)F)N1CC(c2nccnc2Cl)C1.O=C(c1nc2ccccc2n1CC(F)(F)F)N1CC(c2nccnc2Cl)C1
InChIInChI=1S/2C17H13ClF3N5O.C15H12ClN5O.C2H2F3I/c2*18-14-13(22-5-6-23-14)10-7-25(8-10)16(27)15-24-11-3-1-2-4-12(11)26(15)9-17(19,20)21;16-13-12(17-5-6-18-13)9-7-21(8-9)15(22)14-19-10-3-1-2-4-11(10)20-14;3-2(4,5)1-6/h2*1-6,10H,7-9H2;1-6,9H,7-8H2,(H,19,20);1H2
InChIKeyLIBXVCNAQBBDHQ-UHFFFAOYSA-N
MW1315.23 g/mol
LogP10.79
Rot. Bonds8

About 1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;bis([3-(3-chloropyrazin-2-yl)azetidin-1-yl]-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanone);1,1,1-trifluoro-2-iodoethane

1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;bis([3-(3-chloropyrazin-2-yl)azetidin-1-yl]-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanone);1,1,1-trifluoro-2-iodoethane (PubChem CID 159357303) has the molecular formula C51H40Cl3F9IN15O3 and a molecular weight of 1315.23 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;bis([3-(3-chloropyrazin-2-yl)azetidin-1-yl]-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanone);1,1,1-trifluoro-2-iodoethane.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;bis([3-(3-chloropyrazin-2-yl)azetidin-1-yl]-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanone);1,1,1-trifluoro-2-iodoethane
PubChem CID159357303
Molecular FormulaC51H40Cl3F9IN15O3
Molecular Weight1315.23 g/mol
Exact Mass1313.14
IUPAC Name1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;bis([3-(3-chloropyrazin-2-yl)azetidin-1-yl]-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanone);1,1,1-trifluoro-2-iodoethane
SMILESFC(F)(F)CI.O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2Cl)C1.O=C(c1nc2ccccc2n1CC(F)(F)F)N1CC(c2nccnc2Cl)C1.O=C(c1nc2ccccc2n1CC(F)(F)F)N1CC(c2nccnc2Cl)C1
InChIInChI=1S/2C17H13ClF3N5O.C15H12ClN5O.C2H2F3I/c2*18-14-13(22-5-6-23-14)10-7-25(8-10)16(27)15-24-11-3-1-2-4-12(11)26(15)9-17(19,20)21;16-13-12(17-5-6-18-13)9-7-21(8-9)15(22)14-19-10-3-1-2-4-11(10)20-14;3-2(4,5)1-6/h2*1-6,10H,7-9H2;1-6,9H,7-8H2,(H,19,20);1H2
InChIKeyLIBXVCNAQBBDHQ-UHFFFAOYSA-N
XLogP10.79
TPSA202.59 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.23
LogP ≤ 510.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;bis([3-(3-chloropyrazin-2-yl)azetidin-1-yl]-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanone);1,1,1-trifluoro-2-iodoethane?
The IUPAC name of 1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;bis([3-(3-chloropyrazin-2-yl)azetidin-1-yl]-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanone);1,1,1-trifluoro-2-iodoethane (CID 159357303) is 1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;bis([3-(3-chloropyrazin-2-yl)azetidin-1-yl]-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanone);1,1,1-trifluoro-2-iodoethane.
What is the SMILES notation for 1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;bis([3-(3-chloropyrazin-2-yl)azetidin-1-yl]-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanone);1,1,1-trifluoro-2-iodoethane?
The canonical SMILES for 1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;bis([3-(3-chloropyrazin-2-yl)azetidin-1-yl]-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanone);1,1,1-trifluoro-2-iodoethane is FC(F)(F)CI.O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2Cl)C1.O=C(c1nc2ccccc2n1CC(F)(F)F)N1CC(c2nccnc2Cl)C1.O=C(c1nc2ccccc2n1CC(F)(F)F)N1CC(c2nccnc2Cl)C1.
What is the InChIKey of 1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;bis([3-(3-chloropyrazin-2-yl)azetidin-1-yl]-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanone);1,1,1-trifluoro-2-iodoethane?
The InChIKey is LIBXVCNAQBBDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13ClF3N5O.C15H12ClN5O.C2H2F3I/c2*18-14-13(22-5-6-23-14)10-7-25(8-10)16(27)15-24-11-3-1-2-4-12(11)26(15)9-17(19,20)21;16-13-12(17-5-6-18-13)9-7-21(8-9)15(22)14-19-10-3-1-2-4-11(10)20-14;3-2(4,5)1-6/h2*1-6,10H,7-9H2;1-6,9H,7-8H2,(H,19,20);1H2.
What are the key properties of 1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;bis([3-(3-chloropyrazin-2-yl)azetidin-1-yl]-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanone);1,1,1-trifluoro-2-iodoethane?
1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;bis([3-(3-chloropyrazin-2-yl)azetidin-1-yl]-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanone);1,1,1-trifluoro-2-iodoethane has a molecular weight of 1315.23 g/mol, XLogP of 10.79, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;bis([3-(3-chloropyrazin-2-yl)azetidin-1-yl]-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanone);1,1,1-trifluoro-2-iodoethane is sourced from PubChem (CID 159357303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).