1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea

C22H17F3N8O2 — CID 56675199

IUPAC1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
SMILESCOc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(C(F)(F)F)cc4)nn23)cc1
InChIInChI=1S/C22H17F3N8O2/c1-32-11-16-18(30-32)28-20(29-21(34)26-14-7-9-15(35-2)10-8-14)33-19(16)27-17(31-33)12-3-5-13(6-4-12)22(23,24)25/h3-11H,1-2H3,(H2,26,28,29,30,34)
InChIKeyAOWMFZKPFZJQQU-UHFFFAOYSA-N
MW482.43 g/mol
LogP4.35
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea

1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea (PubChem CID 56675199) has the molecular formula C22H17F3N8O2 and a molecular weight of 482.43 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
PubChem CID56675199
Molecular FormulaC22H17F3N8O2
Molecular Weight482.43 g/mol
Exact Mass482.14
IUPAC Name1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
SMILESCOc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(C(F)(F)F)cc4)nn23)cc1
InChIInChI=1S/C22H17F3N8O2/c1-32-11-16-18(30-32)28-20(29-21(34)26-14-7-9-15(35-2)10-8-14)33-19(16)27-17(31-33)12-3-5-13(6-4-12)22(23,24)25/h3-11H,1-2H3,(H2,26,28,29,30,34)
InChIKeyAOWMFZKPFZJQQU-UHFFFAOYSA-N
XLogP4.35
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea (CID 56675199) is 1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea is COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(C(F)(F)F)cc4)nn23)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea?
The InChIKey is AOWMFZKPFZJQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N8O2/c1-32-11-16-18(30-32)28-20(29-21(34)26-14-7-9-15(35-2)10-8-14)33-19(16)27-17(31-33)12-3-5-13(6-4-12)22(23,24)25/h3-11H,1-2H3,(H2,26,28,29,30,34).
What are the key properties of 1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea?
1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea has a molecular weight of 482.43 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[11-methyl-4-[4-(trifluoromethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea is sourced from PubChem (CID 56675199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).