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

C20H26F3N5O2 — CID 169215780

IUPACN-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1C2CC1CN(Cc1nc3c(F)ccc(OC(F)F)c3[nH]1)C2
InChIInChI=1S/C20H26F3N5O2/c1-20(2,3)26-16(29)10-28-11-6-12(28)8-27(7-11)9-15-24-17-13(21)4-5-14(18(17)25-15)30-19(22)23/h4-5,11-12,19H,6-10H2,1-3H3,(H,24,25)(H,26,29)
InChIKeyCSAVQEPYFWCFEJ-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.48
Rot. Bonds6

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

N-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide (PubChem CID 169215780) has the molecular formula C20H26F3N5O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
PubChem CID169215780
Molecular FormulaC20H26F3N5O2
Molecular Weight425.46 g/mol
Exact Mass425.20
IUPAC NameN-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1C2CC1CN(Cc1nc3c(F)ccc(OC(F)F)c3[nH]1)C2
InChIInChI=1S/C20H26F3N5O2/c1-20(2,3)26-16(29)10-28-11-6-12(28)8-27(7-11)9-15-24-17-13(21)4-5-14(18(17)25-15)30-19(22)23/h4-5,11-12,19H,6-10H2,1-3H3,(H,24,25)(H,26,29)
InChIKeyCSAVQEPYFWCFEJ-UHFFFAOYSA-N
XLogP2.48
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide (CID 169215780) is N-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide is CC(C)(C)NC(=O)CN1C2CC1CN(Cc1nc3c(F)ccc(OC(F)F)c3[nH]1)C2.
What is the InChIKey of N-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The InChIKey is CSAVQEPYFWCFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O2/c1-20(2,3)26-16(29)10-28-11-6-12(28)8-27(7-11)9-15-24-17-13(21)4-5-14(18(17)25-15)30-19(22)23/h4-5,11-12,19H,6-10H2,1-3H3,(H,24,25)(H,26,29).
What are the key properties of N-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
N-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide has a molecular weight of 425.46 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide is sourced from PubChem (CID 169215780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).