1-[5-methyl-15-(2,2,2-trifluoroethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-2-pyridin-4-ylpropan-2-ol

C24H26F3N3O — CID 51348776

IUPAC1-[5-methyl-15-(2,2,2-trifluoroethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-2-pyridin-4-ylpropan-2-ol
SMILESCc1ccc2c(c1)c1c(n2CC(C)(O)c2ccncc2)CC2CCC1N2CC(F)(F)F
InChIInChI=1S/C24H26F3N3O/c1-15-3-5-19-18(11-15)22-20-6-4-17(29(20)14-24(25,26)27)12-21(22)30(19)13-23(2,31)16-7-9-28-10-8-16/h3,5,7-11,17,20,31H,4,6,12-14H2,1-2H3
InChIKeyRXLAEGGIHYKFHM-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.88
Rot. Bonds4

About 1-[5-methyl-15-(2,2,2-trifluoroethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-2-pyridin-4-ylpropan-2-ol

1-[5-methyl-15-(2,2,2-trifluoroethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-2-pyridin-4-ylpropan-2-ol (PubChem CID 51348776) has the molecular formula C24H26F3N3O and a molecular weight of 429.49 g/mol. Its IUPAC name is 1-[5-methyl-15-(2,2,2-trifluoroethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-2-pyridin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[5-methyl-15-(2,2,2-trifluoroethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-2-pyridin-4-ylpropan-2-ol
PubChem CID51348776
Molecular FormulaC24H26F3N3O
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name1-[5-methyl-15-(2,2,2-trifluoroethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-2-pyridin-4-ylpropan-2-ol
SMILESCc1ccc2c(c1)c1c(n2CC(C)(O)c2ccncc2)CC2CCC1N2CC(F)(F)F
InChIInChI=1S/C24H26F3N3O/c1-15-3-5-19-18(11-15)22-20-6-4-17(29(20)14-24(25,26)27)12-21(22)30(19)13-23(2,31)16-7-9-28-10-8-16/h3,5,7-11,17,20,31H,4,6,12-14H2,1-2H3
InChIKeyRXLAEGGIHYKFHM-UHFFFAOYSA-N
XLogP4.88
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-15-(2,2,2-trifluoroethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-2-pyridin-4-ylpropan-2-ol?
The IUPAC name of 1-[5-methyl-15-(2,2,2-trifluoroethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-2-pyridin-4-ylpropan-2-ol (CID 51348776) is 1-[5-methyl-15-(2,2,2-trifluoroethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-2-pyridin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[5-methyl-15-(2,2,2-trifluoroethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-2-pyridin-4-ylpropan-2-ol?
The canonical SMILES for 1-[5-methyl-15-(2,2,2-trifluoroethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-2-pyridin-4-ylpropan-2-ol is Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccncc2)CC2CCC1N2CC(F)(F)F.
What is the InChIKey of 1-[5-methyl-15-(2,2,2-trifluoroethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-2-pyridin-4-ylpropan-2-ol?
The InChIKey is RXLAEGGIHYKFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O/c1-15-3-5-19-18(11-15)22-20-6-4-17(29(20)14-24(25,26)27)12-21(22)30(19)13-23(2,31)16-7-9-28-10-8-16/h3,5,7-11,17,20,31H,4,6,12-14H2,1-2H3.
What are the key properties of 1-[5-methyl-15-(2,2,2-trifluoroethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-2-pyridin-4-ylpropan-2-ol?
1-[5-methyl-15-(2,2,2-trifluoroethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-2-pyridin-4-ylpropan-2-ol has a molecular weight of 429.49 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-15-(2,2,2-trifluoroethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-2-pyridin-4-ylpropan-2-ol is sourced from PubChem (CID 51348776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).