11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid

C24H25F3N2O3 — CID 22021845

IUPAC11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid
SMILESCOc1ccc(-c2cc3c4c(c2)C2CN(C(=O)O)CCCC2N4CCC3)c(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N2O3/c1-32-16-6-7-17(20(12-16)24(25,26)27)15-10-14-4-2-9-29-21-5-3-8-28(23(30)31)13-19(21)18(11-15)22(14)29/h6-7,10-12,19,21H,2-5,8-9,13H2,1H3,(H,30,31)
InChIKeyCEULNIHNEQJRDY-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.37
Rot. Bonds2

About 11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid

11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid (PubChem CID 22021845) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid.

Molecular Properties

Compound Name11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid
PubChem CID22021845
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid
SMILESCOc1ccc(-c2cc3c4c(c2)C2CN(C(=O)O)CCCC2N4CCC3)c(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N2O3/c1-32-16-6-7-17(20(12-16)24(25,26)27)15-10-14-4-2-9-29-21-5-3-8-28(23(30)31)13-19(21)18(11-15)22(14)29/h6-7,10-12,19,21H,2-5,8-9,13H2,1H3,(H,30,31)
InChIKeyCEULNIHNEQJRDY-UHFFFAOYSA-N
XLogP5.37
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid?
The IUPAC name of 11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid (CID 22021845) is 11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid.
What is the SMILES notation for 11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid?
The canonical SMILES for 11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid is COc1ccc(-c2cc3c4c(c2)C2CN(C(=O)O)CCCC2N4CCC3)c(C(F)(F)F)c1.
What is the InChIKey of 11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid?
The InChIKey is CEULNIHNEQJRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-32-16-6-7-17(20(12-16)24(25,26)27)15-10-14-4-2-9-29-21-5-3-8-28(23(30)31)13-19(21)18(11-15)22(14)29/h6-7,10-12,19,21H,2-5,8-9,13H2,1H3,(H,30,31).
What are the key properties of 11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid?
11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid has a molecular weight of 446.47 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid is sourced from PubChem (CID 22021845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).