2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide

C20H23F4N5O2 — CID 169215860

IUPAC2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide
SMILESCc1ccc(F)c2[nH]c(CN3CC4CC(C3)N4CC(=O)NC3(C(F)(F)F)COC3)nc12
InChIInChI=1S/C20H23F4N5O2/c1-11-2-3-14(21)18-17(11)25-15(26-18)7-28-5-12-4-13(6-28)29(12)8-16(30)27-19(9-31-10-19)20(22,23)24/h2-3,12-13H,4-10H2,1H3,(H,25,26)(H,27,30)
InChIKeyZUPILAWKKCRKOY-UHFFFAOYSA-N
MW441.43 g/mol
LogP1.72
Rot. Bonds5

About 2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide

2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide (PubChem CID 169215860) has the molecular formula C20H23F4N5O2 and a molecular weight of 441.43 g/mol. Its IUPAC name is 2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide
PubChem CID169215860
Molecular FormulaC20H23F4N5O2
Molecular Weight441.43 g/mol
Exact Mass441.18
IUPAC Name2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide
SMILESCc1ccc(F)c2[nH]c(CN3CC4CC(C3)N4CC(=O)NC3(C(F)(F)F)COC3)nc12
InChIInChI=1S/C20H23F4N5O2/c1-11-2-3-14(21)18-17(11)25-15(26-18)7-28-5-12-4-13(6-28)29(12)8-16(30)27-19(9-31-10-19)20(22,23)24/h2-3,12-13H,4-10H2,1H3,(H,25,26)(H,27,30)
InChIKeyZUPILAWKKCRKOY-UHFFFAOYSA-N
XLogP1.72
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide?
The IUPAC name of 2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide (CID 169215860) is 2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide.
What is the SMILES notation for 2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide?
The canonical SMILES for 2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide is Cc1ccc(F)c2[nH]c(CN3CC4CC(C3)N4CC(=O)NC3(C(F)(F)F)COC3)nc12.
What is the InChIKey of 2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide?
The InChIKey is ZUPILAWKKCRKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N5O2/c1-11-2-3-14(21)18-17(11)25-15(26-18)7-28-5-12-4-13(6-28)29(12)8-16(30)27-19(9-31-10-19)20(22,23)24/h2-3,12-13H,4-10H2,1H3,(H,25,26)(H,27,30).
What are the key properties of 2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide?
2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide has a molecular weight of 441.43 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide is sourced from PubChem (CID 169215860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).