3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide

C15H19F3N4O — CID 121351641

IUPAC3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide
SMILESCc1cc(C(=O)NC(C)C(F)(F)F)nc2c1N1CCCC(C1)N2
InChIInChI=1S/C15H19F3N4O/c1-8-6-11(14(23)19-9(2)15(16,17)18)21-13-12(8)22-5-3-4-10(7-22)20-13/h6,9-10H,3-5,7H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyNHMMJCAFQBZAGZ-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.46
Rot. Bonds2

About 3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide

3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide (PubChem CID 121351641) has the molecular formula C15H19F3N4O and a molecular weight of 328.34 g/mol. Its IUPAC name is 3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide
PubChem CID121351641
Molecular FormulaC15H19F3N4O
Molecular Weight328.34 g/mol
Exact Mass328.15
IUPAC Name3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide
SMILESCc1cc(C(=O)NC(C)C(F)(F)F)nc2c1N1CCCC(C1)N2
InChIInChI=1S/C15H19F3N4O/c1-8-6-11(14(23)19-9(2)15(16,17)18)21-13-12(8)22-5-3-4-10(7-22)20-13/h6,9-10H,3-5,7H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyNHMMJCAFQBZAGZ-UHFFFAOYSA-N
XLogP2.46
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide?
The IUPAC name of 3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide (CID 121351641) is 3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide.
What is the SMILES notation for 3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide?
The canonical SMILES for 3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide is Cc1cc(C(=O)NC(C)C(F)(F)F)nc2c1N1CCCC(C1)N2.
What is the InChIKey of 3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide?
The InChIKey is NHMMJCAFQBZAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O/c1-8-6-11(14(23)19-9(2)15(16,17)18)21-13-12(8)22-5-3-4-10(7-22)20-13/h6,9-10H,3-5,7H2,1-2H3,(H,19,23)(H,20,21).
What are the key properties of 3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide?
3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide has a molecular weight of 328.34 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 121351641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).