(1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

C18H25F3N6O2 — CID 171992212

IUPAC(1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1[C@@H]2C[C@@H](CN(CCn3cncn3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C18H25F3N6O2/c19-18(20,21)9-23-17(29)16-13-6-12(14-2-1-3-15(28)27(14)16)7-25(8-13)4-5-26-11-22-10-24-26/h10-14,16H,1-9H2,(H,23,29)/t12-,13+,14-,16+/m0/s1
InChIKeyKVUWHKUZMLVDQJ-KNCOVGOOSA-N
MW414.43 g/mol
LogP0.66
Rot. Bonds5

About (1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

(1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (PubChem CID 171992212) has the molecular formula C18H25F3N6O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is (1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
PubChem CID171992212
Molecular FormulaC18H25F3N6O2
Molecular Weight414.43 g/mol
Exact Mass414.20
IUPAC Name(1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1[C@@H]2C[C@@H](CN(CCn3cncn3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C18H25F3N6O2/c19-18(20,21)9-23-17(29)16-13-6-12(14-2-1-3-15(28)27(14)16)7-25(8-13)4-5-26-11-22-10-24-26/h10-14,16H,1-9H2,(H,23,29)/t12-,13+,14-,16+/m0/s1
InChIKeyKVUWHKUZMLVDQJ-KNCOVGOOSA-N
XLogP0.66
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The IUPAC name of (1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (CID 171992212) is (1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.
What is the SMILES notation for (1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The canonical SMILES for (1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is O=C(NCC(F)(F)F)[C@H]1[C@@H]2C[C@@H](CN(CCn3cncn3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The InChIKey is KVUWHKUZMLVDQJ-KNCOVGOOSA-N. The full InChI is InChI=1S/C18H25F3N6O2/c19-18(20,21)9-23-17(29)16-13-6-12(14-2-1-3-15(28)27(14)16)7-25(8-13)4-5-26-11-22-10-24-26/h10-14,16H,1-9H2,(H,23,29)/t12-,13+,14-,16+/m0/s1.
What are the key properties of (1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
(1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,9R)-6-oxo-11-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is sourced from PubChem (CID 171992212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).