3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide

C12H14F3N5O — CID 140938797

IUPAC3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide
SMILESC[C@H](c1nc(C(N)=O)nc2c1N1CCC(C1)N2)C(F)(F)F
InChIInChI=1S/C12H14F3N5O/c1-5(12(13,14)15)7-8-10(19-11(18-7)9(16)21)17-6-2-3-20(8)4-6/h5-6H,2-4H2,1H3,(H2,16,21)(H,17,18,19)/t5-,6?/m1/s1
InChIKeyDAGMLPNURQIXGH-LWOQYNTDSA-N
MW301.27 g/mol
LogP1.25
Rot. Bonds2

About 3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide

3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide (PubChem CID 140938797) has the molecular formula C12H14F3N5O and a molecular weight of 301.27 g/mol. Its IUPAC name is 3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide.

Molecular Properties

Compound Name3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide
PubChem CID140938797
Molecular FormulaC12H14F3N5O
Molecular Weight301.27 g/mol
Exact Mass301.12
IUPAC Name3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide
SMILESC[C@H](c1nc(C(N)=O)nc2c1N1CCC(C1)N2)C(F)(F)F
InChIInChI=1S/C12H14F3N5O/c1-5(12(13,14)15)7-8-10(19-11(18-7)9(16)21)17-6-2-3-20(8)4-6/h5-6H,2-4H2,1H3,(H2,16,21)(H,17,18,19)/t5-,6?/m1/s1
InChIKeyDAGMLPNURQIXGH-LWOQYNTDSA-N
XLogP1.25
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide?
The IUPAC name of 3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide (CID 140938797) is 3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide.
What is the SMILES notation for 3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide?
The canonical SMILES for 3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide is C[C@H](c1nc(C(N)=O)nc2c1N1CCC(C1)N2)C(F)(F)F.
What is the InChIKey of 3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide?
The InChIKey is DAGMLPNURQIXGH-LWOQYNTDSA-N. The full InChI is InChI=1S/C12H14F3N5O/c1-5(12(13,14)15)7-8-10(19-11(18-7)9(16)21)17-6-2-3-20(8)4-6/h5-6H,2-4H2,1H3,(H2,16,21)(H,17,18,19)/t5-,6?/m1/s1.
What are the key properties of 3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide?
3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide has a molecular weight of 301.27 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide is sourced from PubChem (CID 140938797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).