2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide

C20H27ClFN3O2 — CID 169216011

IUPAC2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide
SMILESCC(C)(C)NC(=O)CN1C2CC(CC(=O)Nc3cc(F)cc(Cl)c3)CC1C2
InChIInChI=1S/C20H27ClFN3O2/c1-20(2,3)24-19(27)11-25-16-4-12(5-17(25)10-16)6-18(26)23-15-8-13(21)7-14(22)9-15/h7-9,12,16-17H,4-6,10-11H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyAQTJOKBNIJCQBL-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.58
Rot. Bonds5

About 2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide

2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide (PubChem CID 169216011) has the molecular formula C20H27ClFN3O2 and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide
PubChem CID169216011
Molecular FormulaC20H27ClFN3O2
Molecular Weight395.91 g/mol
Exact Mass395.18
IUPAC Name2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide
SMILESCC(C)(C)NC(=O)CN1C2CC(CC(=O)Nc3cc(F)cc(Cl)c3)CC1C2
InChIInChI=1S/C20H27ClFN3O2/c1-20(2,3)24-19(27)11-25-16-4-12(5-17(25)10-16)6-18(26)23-15-8-13(21)7-14(22)9-15/h7-9,12,16-17H,4-6,10-11H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyAQTJOKBNIJCQBL-UHFFFAOYSA-N
XLogP3.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide?
The IUPAC name of 2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide (CID 169216011) is 2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide.
What is the SMILES notation for 2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide?
The canonical SMILES for 2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide is CC(C)(C)NC(=O)CN1C2CC(CC(=O)Nc3cc(F)cc(Cl)c3)CC1C2.
What is the InChIKey of 2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide?
The InChIKey is AQTJOKBNIJCQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN3O2/c1-20(2,3)24-19(27)11-25-16-4-12(5-17(25)10-16)6-18(26)23-15-8-13(21)7-14(22)9-15/h7-9,12,16-17H,4-6,10-11H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide?
2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide has a molecular weight of 395.91 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide is sourced from PubChem (CID 169216011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).