9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

C16H28F3N3O — CID 91648141

IUPAC9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCN1C2CCC1CN(C(=O)NC(CC(C)(C)C)C(F)(F)F)CC2
InChIInChI=1S/C16H28F3N3O/c1-15(2,3)9-13(16(17,18)19)20-14(23)22-8-7-11-5-6-12(10-22)21(11)4/h11-13H,5-10H2,1-4H3,(H,20,23)
InChIKeyXKRSBBGVHXPHTC-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.23
Rot. Bonds2

About 9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (PubChem CID 91648141) has the molecular formula C16H28F3N3O and a molecular weight of 335.41 g/mol. Its IUPAC name is 9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
PubChem CID91648141
Molecular FormulaC16H28F3N3O
Molecular Weight335.41 g/mol
Exact Mass335.22
IUPAC Name9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCN1C2CCC1CN(C(=O)NC(CC(C)(C)C)C(F)(F)F)CC2
InChIInChI=1S/C16H28F3N3O/c1-15(2,3)9-13(16(17,18)19)20-14(23)22-8-7-11-5-6-12(10-22)21(11)4/h11-13H,5-10H2,1-4H3,(H,20,23)
InChIKeyXKRSBBGVHXPHTC-UHFFFAOYSA-N
XLogP3.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The IUPAC name of 9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (CID 91648141) is 9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.
What is the SMILES notation for 9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The canonical SMILES for 9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is CN1C2CCC1CN(C(=O)NC(CC(C)(C)C)C(F)(F)F)CC2.
What is the InChIKey of 9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The InChIKey is XKRSBBGVHXPHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N3O/c1-15(2,3)9-13(16(17,18)19)20-14(23)22-8-7-11-5-6-12(10-22)21(11)4/h11-13H,5-10H2,1-4H3,(H,20,23).
What are the key properties of 9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is sourced from PubChem (CID 91648141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).