1-(4-fluorophenyl)-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

C21H14F4N8O — CID 56678639

IUPAC1-(4-fluorophenyl)-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
SMILESCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1
InChIInChI=1S/C21H14F4N8O/c1-32-10-15-17(30-32)28-19(29-20(34)26-14-8-6-13(22)7-9-14)33-18(15)27-16(31-33)11-2-4-12(5-3-11)21(23,24)25/h2-10H,1H3,(H2,26,28,29,30,34)
InChIKeyIFGNHXBTZHXCAD-UHFFFAOYSA-N
MW470.39 g/mol
LogP4.48
Rot. Bonds3

About 1-(4-fluorophenyl)-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-fluorophenyl)-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 56678639) has the molecular formula C21H14F4N8O and a molecular weight of 470.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-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-fluorophenyl)-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 CID56678639
Molecular FormulaC21H14F4N8O
Molecular Weight470.39 g/mol
Exact Mass470.12
IUPAC Name1-(4-fluorophenyl)-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
SMILESCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1
InChIInChI=1S/C21H14F4N8O/c1-32-10-15-17(30-32)28-19(29-20(34)26-14-8-6-13(22)7-9-14)33-18(15)27-16(31-33)11-2-4-12(5-3-11)21(23,24)25/h2-10H,1H3,(H2,26,28,29,30,34)
InChIKeyIFGNHXBTZHXCAD-UHFFFAOYSA-N
XLogP4.48
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(4-fluorophenyl)-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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Related Compounds

tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate
CID 140612770
2-methyl-4-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 53190990
1-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)urea
CID 2811435
N-[4-(furan-2-yl)-11-(3-methylbutyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 44537897
2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis[3-(trifluoromethyl)phenyl]guanidine
CID 122178754
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[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]urea
CID 11016858
1-(2,3-dimethylindazol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 74763930
methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate
CID 175407578
1-(1H-indazol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896278
2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide
CID 50750206
4-(dimethylamino)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 53190978
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-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-fluorophenyl)-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 56678639) is 1-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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 Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1.
What is the InChIKey of 1-(4-fluorophenyl)-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 IFGNHXBTZHXCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N8O/c1-32-10-15-17(30-32)28-19(29-20(34)26-14-8-6-13(22)7-9-14)33-18(15)27-16(31-33)11-2-4-12(5-3-11)21(23,24)25/h2-10H,1H3,(H2,26,28,29,30,34).
What are the key properties of 1-(4-fluorophenyl)-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-fluorophenyl)-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 470.39 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-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 56678639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).