5-(2H-benzotriazol-5-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

C28H31F3N4O3 — CID 123756513

About 5-(2H-benzotriazol-5-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

5-(2H-benzotriazol-5-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (PubChem CID 123756513) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 5-(2H-benzotriazol-5-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.

Molecular Properties

• Compound Name: 5-(2H-benzotriazol-5-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
• PubChem CID: 123756513
• Molecular Formula: C28H31F3N4O3
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.23
• IUPAC Name: 5-(2H-benzotriazol-5-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
• SMILES: CN(C)C1CC23CCC4(O2)C(=C(C(F)(F)F)CC2(C)C(c5ccc6n[nH]nc6c5)=CCC24)C=C3C(O)C1O
• InChI: InChI=1S/C28H31F3N4O3/c1-25-12-18(28(29,30)31)16-11-17-23(36)24(37)21(35(2)3)13-26(17)8-9-27(16,38-26)22(25)7-5-15(25)14-4-6-19-20(10-14)33-34-32-19/h4-6,10-11,21-24,36-37H,7-9,12-13H2,1-3H3,(H,32,33,34)
• InChIKey: UZZOTFRPZPZHMY-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 94.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(2H-benzotriazol-5-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

The IUPAC name of 5-(2H-benzotriazol-5-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (CID 123756513) is 5-(2H-benzotriazol-5-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.

What is the SMILES notation for 5-(2H-benzotriazol-5-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

The canonical SMILES for 5-(2H-benzotriazol-5-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is CN(C)C1CC23CCC4(O2)C(=C(C(F)(F)F)CC2(C)C(c5ccc6n[nH]nc6c5)=CCC24)C=C3C(O)C1O.

What is the InChIKey of 5-(2H-benzotriazol-5-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

The InChIKey is UZZOTFRPZPZHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-25-12-18(28(29,30)31)16-11-17-23(36)24(37)21(35(2)3)13-26(17)8-9-27(16,38-26)22(25)7-5-15(25)14-4-6-19-20(10-14)33-34-32-19/h4-6,10-11,21-24,36-37H,7-9,12-13H2,1-3H3,(H,32,33,34).

What are the key properties of 5-(2H-benzotriazol-5-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

5-(2H-benzotriazol-5-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol has a molecular weight of 528.58 g/mol, XLogP of 3.91, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2H-benzotriazol-5-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is sourced from PubChem (CID 123756513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).