9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C23H22ClF3N2O — CID 67545513

IUPAC9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCN1C2CCC1c1c(n(CCc3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc13)C2
InChIInChI=1S/C23H22ClF3N2O/c1-28-16-6-8-20(28)22-18-13-17(30-23(25,26)27)7-9-19(18)29(21(22)12-16)11-10-14-2-4-15(24)5-3-14/h2-5,7,9,13,16,20H,6,8,10-12H2,1H3
InChIKeyAHLYSJPXVPVDGW-UHFFFAOYSA-N
MW434.89 g/mol
LogP6.13
Rot. Bonds4

About 9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 67545513) has the molecular formula C23H22ClF3N2O and a molecular weight of 434.89 g/mol. Its IUPAC name is 9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID67545513
Molecular FormulaC23H22ClF3N2O
Molecular Weight434.89 g/mol
Exact Mass434.14
IUPAC Name9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCN1C2CCC1c1c(n(CCc3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc13)C2
InChIInChI=1S/C23H22ClF3N2O/c1-28-16-6-8-20(28)22-18-13-17(30-23(25,26)27)7-9-19(18)29(21(22)12-16)11-10-14-2-4-15(24)5-3-14/h2-5,7,9,13,16,20H,6,8,10-12H2,1H3
InChIKeyAHLYSJPXVPVDGW-UHFFFAOYSA-N
XLogP6.13
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.89
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 67545513) is 9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is CN1C2CCC1c1c(n(CCc3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc13)C2.
What is the InChIKey of 9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is AHLYSJPXVPVDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O/c1-28-16-6-8-20(28)22-18-13-17(30-23(25,26)27)7-9-19(18)29(21(22)12-16)11-10-14-2-4-15(24)5-3-14/h2-5,7,9,13,16,20H,6,8,10-12H2,1H3.
What are the key properties of 9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 434.89 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 67545513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).