15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol

C18H13F3N4O3S — CID 67308398

IUPAC15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2c3ccccc3C1C(O)c1[nH]ncc12
InChIInChI=1S/C18H13F3N4O3S/c19-18(20,21)13-6-5-9(7-22-13)29(27,28)25-15-10-3-1-2-4-11(10)16(25)17(26)14-12(15)8-23-24-14/h1-8,15-17,26H,(H,23,24)
InChIKeyVSYBKVUOPFVHBD-UHFFFAOYSA-N
MW422.39 g/mol
LogP2.71
Rot. Bonds2

About 15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol

15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol (PubChem CID 67308398) has the molecular formula C18H13F3N4O3S and a molecular weight of 422.39 g/mol. Its IUPAC name is 15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol.

Molecular Properties

Compound Name15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol
PubChem CID67308398
Molecular FormulaC18H13F3N4O3S
Molecular Weight422.39 g/mol
Exact Mass422.07
IUPAC Name15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2c3ccccc3C1C(O)c1[nH]ncc12
InChIInChI=1S/C18H13F3N4O3S/c19-18(20,21)13-6-5-9(7-22-13)29(27,28)25-15-10-3-1-2-4-11(10)16(25)17(26)14-12(15)8-23-24-14/h1-8,15-17,26H,(H,23,24)
InChIKeyVSYBKVUOPFVHBD-UHFFFAOYSA-N
XLogP2.71
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol?
The IUPAC name of 15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol (CID 67308398) is 15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol.
What is the SMILES notation for 15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol?
The canonical SMILES for 15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol is O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2c3ccccc3C1C(O)c1[nH]ncc12.
What is the InChIKey of 15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol?
The InChIKey is VSYBKVUOPFVHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S/c19-18(20,21)13-6-5-9(7-22-13)29(27,28)25-15-10-3-1-2-4-11(10)16(25)17(26)14-12(15)8-23-24-14/h1-8,15-17,26H,(H,23,24).
What are the key properties of 15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol?
15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol has a molecular weight of 422.39 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaen-7-ol is sourced from PubChem (CID 67308398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).