1-[4-(furan-2-yl)-11-propyl-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

C21H17F3N8O2 — CID 10994317

IUPAC1-[4-(furan-2-yl)-11-propyl-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
SMILESCCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C21H17F3N8O2/c1-2-9-31-11-14-16(29-31)27-19(32-18(14)26-17(30-32)15-4-3-10-34-15)28-20(33)25-13-7-5-12(6-8-13)21(22,23)24/h3-8,10-11H,2,9H2,1H3,(H2,25,27,28,29,33)
InChIKeyBEIXNFXNDHJWAK-UHFFFAOYSA-N
MW470.42 g/mol
LogP4.81
Rot. Bonds5

About 1-[4-(furan-2-yl)-11-propyl-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-[4-(furan-2-yl)-11-propyl-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 10994317) has the molecular formula C21H17F3N8O2 and a molecular weight of 470.42 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-11-propyl-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-[4-(furan-2-yl)-11-propyl-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 CID10994317
Molecular FormulaC21H17F3N8O2
Molecular Weight470.42 g/mol
Exact Mass470.14
IUPAC Name1-[4-(furan-2-yl)-11-propyl-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
SMILESCCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C21H17F3N8O2/c1-2-9-31-11-14-16(29-31)27-19(32-18(14)26-17(30-32)15-4-3-10-34-15)28-20(33)25-13-7-5-12(6-8-13)21(22,23)24/h3-8,10-11H,2,9H2,1H3,(H2,25,27,28,29,33)
InChIKeyBEIXNFXNDHJWAK-UHFFFAOYSA-N
XLogP4.81
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-(furan-2-yl)-11-propyl-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-[4-(furan-2-yl)-11-propyl-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-[4-(furan-2-yl)-11-propyl-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 10994317) is 1-[4-(furan-2-yl)-11-propyl-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-[4-(furan-2-yl)-11-propyl-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-[4-(furan-2-yl)-11-propyl-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 CCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 1-[4-(furan-2-yl)-11-propyl-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 BEIXNFXNDHJWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N8O2/c1-2-9-31-11-14-16(29-31)27-19(32-18(14)26-17(30-32)15-4-3-10-34-15)28-20(33)25-13-7-5-12(6-8-13)21(22,23)24/h3-8,10-11H,2,9H2,1H3,(H2,25,27,28,29,33).
What are the key properties of 1-[4-(furan-2-yl)-11-propyl-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-[4-(furan-2-yl)-11-propyl-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 470.42 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)-11-propyl-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 10994317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).