13-chloro-5-[2-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C19H13ClF3N3O2 — CID 91632534

IUPAC13-chloro-5-[2-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1ccccc1C(F)(F)F)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1
InChIInChI=1S/C19H13ClF3N3O2/c20-11-5-6-16-24-15-7-8-25(10-13(15)18(28)26(16)9-11)17(27)12-3-1-2-4-14(12)19(21,22)23/h1-6,9H,7-8,10H2
InChIKeyTXGUJVPBBXLFAQ-UHFFFAOYSA-N
MW407.78 g/mol
LogP3.57
Rot. Bonds1

About 13-chloro-5-[2-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

13-chloro-5-[2-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632534) has the molecular formula C19H13ClF3N3O2 and a molecular weight of 407.78 g/mol. Its IUPAC name is 13-chloro-5-[2-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name13-chloro-5-[2-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632534
Molecular FormulaC19H13ClF3N3O2
Molecular Weight407.78 g/mol
Exact Mass407.06
IUPAC Name13-chloro-5-[2-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1ccccc1C(F)(F)F)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1
InChIInChI=1S/C19H13ClF3N3O2/c20-11-5-6-16-24-15-7-8-25(10-13(15)18(28)26(16)9-11)17(27)12-3-1-2-4-14(12)19(21,22)23/h1-6,9H,7-8,10H2
InChIKeyTXGUJVPBBXLFAQ-UHFFFAOYSA-N
XLogP3.57
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-5-[2-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 13-chloro-5-[2-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632534) is 13-chloro-5-[2-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 13-chloro-5-[2-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 13-chloro-5-[2-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(c1ccccc1C(F)(F)F)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1.
What is the InChIKey of 13-chloro-5-[2-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is TXGUJVPBBXLFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2/c20-11-5-6-16-24-15-7-8-25(10-13(15)18(28)26(16)9-11)17(27)12-3-1-2-4-14(12)19(21,22)23/h1-6,9H,7-8,10H2.
What are the key properties of 13-chloro-5-[2-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
13-chloro-5-[2-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 407.78 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-5-[2-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).