(1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid

C16H14F3N3O2 — CID 135677535

IUPAC(1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid
SMILESO=C(O)c1cc2n(n1)[C@H](C(F)(F)F)[C@@H]1CCc3ccccc3[C@H]1N2
InChIInChI=1S/C16H14F3N3O2/c17-16(18,19)14-10-6-5-8-3-1-2-4-9(8)13(10)20-12-7-11(15(23)24)21-22(12)14/h1-4,7,10,13-14,20H,5-6H2,(H,23,24)/t10-,13-,14+/m1/s1
InChIKeyQDWRAAXZECZXJO-HONMWMINSA-N
MW337.30 g/mol
LogP3.41
Rot. Bonds1

About (1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid

(1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid (PubChem CID 135677535) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is (1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid.

Molecular Properties

Compound Name(1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid
PubChem CID135677535
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name(1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid
SMILESO=C(O)c1cc2n(n1)[C@H](C(F)(F)F)[C@@H]1CCc3ccccc3[C@H]1N2
InChIInChI=1S/C16H14F3N3O2/c17-16(18,19)14-10-6-5-8-3-1-2-4-9(8)13(10)20-12-7-11(15(23)24)21-22(12)14/h1-4,7,10,13-14,20H,5-6H2,(H,23,24)/t10-,13-,14+/m1/s1
InChIKeyQDWRAAXZECZXJO-HONMWMINSA-N
XLogP3.41
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid?
The IUPAC name of (1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid (CID 135677535) is (1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid.
What is the SMILES notation for (1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid?
The canonical SMILES for (1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid is O=C(O)c1cc2n(n1)[C@H](C(F)(F)F)[C@@H]1CCc3ccccc3[C@H]1N2.
What is the InChIKey of (1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid?
The InChIKey is QDWRAAXZECZXJO-HONMWMINSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c17-16(18,19)14-10-6-5-8-3-1-2-4-9(8)13(10)20-12-7-11(15(23)24)21-22(12)14/h1-4,7,10,13-14,20H,5-6H2,(H,23,24)/t10-,13-,14+/m1/s1.
What are the key properties of (1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid?
(1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid has a molecular weight of 337.30 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,13,15-pentaene-14-carboxylic acid is sourced from PubChem (CID 135677535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).