5-(3H-benzimidazol-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

C29H32F3N3O3 — CID 123453628

About 5-(3H-benzimidazol-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-(3H-benzimidazol-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 123453628) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 5-(3H-benzimidazol-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-(3H-benzimidazol-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: 123453628
• Molecular Formula: C29H32F3N3O3
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: 5-(3H-benzimidazol-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(c5ccc6nc[nH]c6c5)=CCC24)C=C3C(O)C1O
• InChI: InChI=1S/C29H32F3N3O3/c1-26-12-19(29(30,31)32)17-11-18-24(36)25(37)22(35(2)3)13-27(18)8-9-28(17,38-27)23(26)7-5-16(26)15-4-6-20-21(10-15)34-14-33-20/h4-6,10-11,14,22-25,36-37H,7-9,12-13H2,1-3H3,(H,33,34)
• InChIKey: YUTGPVJEMBXQFJ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 81.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(3H-benzimidazol-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-(3H-benzimidazol-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 123453628) is 5-(3H-benzimidazol-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-(3H-benzimidazol-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-(3H-benzimidazol-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(c5ccc6nc[nH]c6c5)=CCC24)C=C3C(O)C1O.

What is the InChIKey of 5-(3H-benzimidazol-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 YUTGPVJEMBXQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-26-12-19(29(30,31)32)17-11-18-24(36)25(37)22(35(2)3)13-27(18)8-9-28(17,38-27)23(26)7-5-16(26)15-4-6-20-21(10-15)34-14-33-20/h4-6,10-11,14,22-25,36-37H,7-9,12-13H2,1-3H3,(H,33,34).

What are the key properties of 5-(3H-benzimidazol-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-(3H-benzimidazol-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 527.59 g/mol, XLogP of 4.52, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3H-benzimidazol-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 123453628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).