6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

C15H20F3N5O — CID 71868183

IUPAC6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC1(C)C2CN(C(=O)NCCNc3nccc(C(F)(F)F)n3)CC21
InChIInChI=1S/C15H20F3N5O/c1-14(2)9-7-23(8-10(9)14)13(24)21-6-5-20-12-19-4-3-11(22-12)15(16,17)18/h3-4,9-10H,5-8H2,1-2H3,(H,21,24)(H,19,20,22)
InChIKeyFTDOXVOOUHSOQJ-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.20
Rot. Bonds4

About 6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 71868183) has the molecular formula C15H20F3N5O and a molecular weight of 343.35 g/mol. Its IUPAC name is 6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID71868183
Molecular FormulaC15H20F3N5O
Molecular Weight343.35 g/mol
Exact Mass343.16
IUPAC Name6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC1(C)C2CN(C(=O)NCCNc3nccc(C(F)(F)F)n3)CC21
InChIInChI=1S/C15H20F3N5O/c1-14(2)9-7-23(8-10(9)14)13(24)21-6-5-20-12-19-4-3-11(22-12)15(16,17)18/h3-4,9-10H,5-8H2,1-2H3,(H,21,24)(H,19,20,22)
InChIKeyFTDOXVOOUHSOQJ-UHFFFAOYSA-N
XLogP2.20
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of 6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 71868183) is 6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for 6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for 6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide is CC1(C)C2CN(C(=O)NCCNc3nccc(C(F)(F)F)n3)CC21.
What is the InChIKey of 6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is FTDOXVOOUHSOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O/c1-14(2)9-7-23(8-10(9)14)13(24)21-6-5-20-12-19-4-3-11(22-12)15(16,17)18/h3-4,9-10H,5-8H2,1-2H3,(H,21,24)(H,19,20,22).
What are the key properties of 6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?
6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 343.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 71868183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).