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

C20H15F3N8O2 — CID 11826577

IUPAC1-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C20H15F3N8O2/c1-2-30-10-13-15(28-30)26-18(31-17(13)25-16(29-31)14-4-3-9-33-14)27-19(32)24-12-7-5-11(6-8-12)20(21,22)23/h3-10H,2H2,1H3,(H2,24,26,27,28,32)
InChIKeyAPLSVTYFWKNRKK-UHFFFAOYSA-N
MW456.39 g/mol
LogP4.42
Rot. Bonds4

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

1-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 11826577) has the molecular formula C20H15F3N8O2 and a molecular weight of 456.39 g/mol. Its IUPAC name is 1-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID11826577
Molecular FormulaC20H15F3N8O2
Molecular Weight456.39 g/mol
Exact Mass456.13
IUPAC Name1-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C20H15F3N8O2/c1-2-30-10-13-15(28-30)26-18(31-17(13)25-16(29-31)14-4-3-9-33-14)27-19(32)24-12-7-5-11(6-8-12)20(21,22)23/h3-10H,2H2,1H3,(H2,24,26,27,28,32)
InChIKeyAPLSVTYFWKNRKK-UHFFFAOYSA-N
XLogP4.42
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 11826577) is 1-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea is CCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 1-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is APLSVTYFWKNRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N8O2/c1-2-30-10-13-15(28-30)26-18(31-17(13)25-16(29-31)14-4-3-9-33-14)27-19(32)24-12-7-5-11(6-8-12)20(21,22)23/h3-10H,2H2,1H3,(H2,24,26,27,28,32).
What are the key properties of 1-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 456.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11826577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).