4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile

About 4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile

4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 91479128) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is 4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name	4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID	91479128
Molecular Formula	C26H25F3N4O4
Molecular Weight	514.50 g/mol
Exact Mass	514.18
IUPAC Name	4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
SMILES	CC12CN(CCOc3ccc(N)cc3)CC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChI	InChI=1S/C26H25F3N4O4/c1-24-13-32(9-10-36-18-7-4-16(31)5-8-18)14-25(2,37-24)21-20(24)22(34)33(23(21)35)17-6-3-15(12-30)19(11-17)26(27,28)29/h3-8,11,34-35H,9-10,13-14,31H2,1-2H3
InChIKey	FAVVQRASMGRSMN-UHFFFAOYSA-N
XLogP	4.22
TPSA	116.90 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile (CID 91479128) is 4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile is CC12CN(CCOc3ccc(N)cc3)CC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.

What is the InChIKey of 4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is FAVVQRASMGRSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-24-13-32(9-10-36-18-7-4-16(31)5-8-18)14-25(2,37-24)21-20(24)22(34)33(23(21)35)17-6-3-15(12-30)19(11-17)26(27,28)29/h3-8,11,34-35H,9-10,13-14,31H2,1-2H3.

What are the key properties of 4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile?

4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 514.50 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91479128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).