1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol

C21H23F3N4O — CID 71007575

IUPAC1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol
SMILESCc1cnc2c(c1)c1c(n2CC(C)(O)c2ccc(C(F)(F)F)nc2)CCN(C)C1
InChIInChI=1S/C21H23F3N4O/c1-13-8-15-16-11-27(3)7-6-17(16)28(19(15)26-9-13)12-20(2,29)14-4-5-18(25-10-14)21(22,23)24/h4-5,8-10,29H,6-7,11-12H2,1-3H3
InChIKeyHJIUQNZNWRXTQN-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.65
Rot. Bonds3

About 1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol

1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol (PubChem CID 71007575) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol
PubChem CID71007575
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol
SMILESCc1cnc2c(c1)c1c(n2CC(C)(O)c2ccc(C(F)(F)F)nc2)CCN(C)C1
InChIInChI=1S/C21H23F3N4O/c1-13-8-15-16-11-27(3)7-6-17(16)28(19(15)26-9-13)12-20(2,29)14-4-5-18(25-10-14)21(22,23)24/h4-5,8-10,29H,6-7,11-12H2,1-3H3
InChIKeyHJIUQNZNWRXTQN-UHFFFAOYSA-N
XLogP3.65
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol?
The IUPAC name of 1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol (CID 71007575) is 1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol?
The canonical SMILES for 1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol is Cc1cnc2c(c1)c1c(n2CC(C)(O)c2ccc(C(F)(F)F)nc2)CCN(C)C1.
What is the InChIKey of 1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol?
The InChIKey is HJIUQNZNWRXTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-13-8-15-16-11-27(3)7-6-17(16)28(19(15)26-9-13)12-20(2,29)14-4-5-18(25-10-14)21(22,23)24/h4-5,8-10,29H,6-7,11-12H2,1-3H3.
What are the key properties of 1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol?
1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol has a molecular weight of 404.44 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 71007575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).