1-[11-butyl-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

C22H19F3N8O2 — CID 11733601

IUPAC1-[11-butyl-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
SMILESCCCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C22H19F3N8O2/c1-2-3-10-32-12-15-17(30-32)28-20(33-19(15)27-18(31-33)16-5-4-11-35-16)29-21(34)26-14-8-6-13(7-9-14)22(23,24)25/h4-9,11-12H,2-3,10H2,1H3,(H2,26,28,29,30,34)
InChIKeySPQHOKINAATLLJ-UHFFFAOYSA-N
MW484.44 g/mol
LogP5.20
Rot. Bonds6

About 1-[11-butyl-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-butyl-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 11733601) has the molecular formula C22H19F3N8O2 and a molecular weight of 484.44 g/mol. Its IUPAC name is 1-[11-butyl-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-butyl-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 CID11733601
Molecular FormulaC22H19F3N8O2
Molecular Weight484.44 g/mol
Exact Mass484.16
IUPAC Name1-[11-butyl-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
SMILESCCCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C22H19F3N8O2/c1-2-3-10-32-12-15-17(30-32)28-20(33-19(15)27-18(31-33)16-5-4-11-35-16)29-21(34)26-14-8-6-13(7-9-14)22(23,24)25/h4-9,11-12H,2-3,10H2,1H3,(H2,26,28,29,30,34)
InChIKeySPQHOKINAATLLJ-UHFFFAOYSA-N
XLogP5.20
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.44
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[11-butyl-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-butyl-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-butyl-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 11733601) is 1-[11-butyl-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-butyl-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-butyl-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 CCCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 1-[11-butyl-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 SPQHOKINAATLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N8O2/c1-2-3-10-32-12-15-17(30-32)28-20(33-19(15)27-18(31-33)16-5-4-11-35-16)29-21(34)26-14-8-6-13(7-9-14)22(23,24)25/h4-9,11-12H,2-3,10H2,1H3,(H2,26,28,29,30,34).
What are the key properties of 1-[11-butyl-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-butyl-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 484.44 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-butyl-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 11733601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).