4-(3-methyl-1,2-oxazole-4-carbonyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

C20H16F3N5O3 — CID 58406418

IUPAC4-(3-methyl-1,2-oxazole-4-carbonyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1nocc1C(=O)N1CCN2C(=O)c3cccn3CC12c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H16F3N5O3/c1-12-14(10-31-25-12)17(29)27-7-8-28-18(30)15-3-2-6-26(15)11-19(27,28)16-5-4-13(9-24-16)20(21,22)23/h2-6,9-10H,7-8,11H2,1H3
InChIKeyDGJOTQRQEJYOKL-UHFFFAOYSA-N
MW431.37 g/mol
LogP2.66
Rot. Bonds2

About 4-(3-methyl-1,2-oxazole-4-carbonyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

4-(3-methyl-1,2-oxazole-4-carbonyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 58406418) has the molecular formula C20H16F3N5O3 and a molecular weight of 431.37 g/mol. Its IUPAC name is 4-(3-methyl-1,2-oxazole-4-carbonyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name4-(3-methyl-1,2-oxazole-4-carbonyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
PubChem CID58406418
Molecular FormulaC20H16F3N5O3
Molecular Weight431.37 g/mol
Exact Mass431.12
IUPAC Name4-(3-methyl-1,2-oxazole-4-carbonyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1nocc1C(=O)N1CCN2C(=O)c3cccn3CC12c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H16F3N5O3/c1-12-14(10-31-25-12)17(29)27-7-8-28-18(30)15-3-2-6-26(15)11-19(27,28)16-5-4-13(9-24-16)20(21,22)23/h2-6,9-10H,7-8,11H2,1H3
InChIKeyDGJOTQRQEJYOKL-UHFFFAOYSA-N
XLogP2.66
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2-oxazole-4-carbonyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The IUPAC name of 4-(3-methyl-1,2-oxazole-4-carbonyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 58406418) is 4-(3-methyl-1,2-oxazole-4-carbonyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.
What is the SMILES notation for 4-(3-methyl-1,2-oxazole-4-carbonyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The canonical SMILES for 4-(3-methyl-1,2-oxazole-4-carbonyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is Cc1nocc1C(=O)N1CCN2C(=O)c3cccn3CC12c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-(3-methyl-1,2-oxazole-4-carbonyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The InChIKey is DGJOTQRQEJYOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O3/c1-12-14(10-31-25-12)17(29)27-7-8-28-18(30)15-3-2-6-26(15)11-19(27,28)16-5-4-13(9-24-16)20(21,22)23/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of 4-(3-methyl-1,2-oxazole-4-carbonyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
4-(3-methyl-1,2-oxazole-4-carbonyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one has a molecular weight of 431.37 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2-oxazole-4-carbonyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is sourced from PubChem (CID 58406418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).