4-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxamide

C21H21F3N4O4 — CID 90716738

IUPAC4-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxamide
SMILESCCNC(=O)N1CC2(C)OC(C)(C1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C21H21F3N4O4/c1-4-26-18(31)27-9-19(2)14-15(20(3,10-27)32-19)17(30)28(16(14)29)12-6-5-11(8-25)13(7-12)21(22,23)24/h5-7,29-30H,4,9-10H2,1-3H3,(H,26,31)
InChIKeyRAMJMBBGTLAZRZ-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.28
Rot. Bonds2

About 4-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxamide

4-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxamide (PubChem CID 90716738) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 4-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxamide.

Molecular Properties

Compound Name4-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxamide
PubChem CID90716738
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name4-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxamide
SMILESCCNC(=O)N1CC2(C)OC(C)(C1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C21H21F3N4O4/c1-4-26-18(31)27-9-19(2)14-15(20(3,10-27)32-19)17(30)28(16(14)29)12-6-5-11(8-25)13(7-12)21(22,23)24/h5-7,29-30H,4,9-10H2,1-3H3,(H,26,31)
InChIKeyRAMJMBBGTLAZRZ-UHFFFAOYSA-N
XLogP3.28
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxamide?
The IUPAC name of 4-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxamide (CID 90716738) is 4-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxamide.
What is the SMILES notation for 4-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxamide?
The canonical SMILES for 4-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxamide is CCNC(=O)N1CC2(C)OC(C)(C1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxamide?
The InChIKey is RAMJMBBGTLAZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-4-26-18(31)27-9-19(2)14-15(20(3,10-27)32-19)17(30)28(16(14)29)12-6-5-11(8-25)13(7-12)21(22,23)24/h5-7,29-30H,4,9-10H2,1-3H3,(H,26,31).
What are the key properties of 4-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxamide?
4-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxamide has a molecular weight of 450.42 g/mol, XLogP of 3.28, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxamide is sourced from PubChem (CID 90716738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).