1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea

C29H28F3N7O2S — CID 58751968

IUPAC1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(N(C)C(=O)Nc3cccc(C(F)(F)F)c3)cc2)Nc2cccc1c2
InChIInChI=1S/C29H28F3N7O2S/c1-39(28(40)37-21-7-4-6-20(16-21)29(30,31)32)23-12-10-19(11-13-23)25-18-35-27-36-22-8-5-9-24(17-22)42(33,41)15-3-2-14-34-26(25)38-27/h4-13,16-18,33H,2-3,14-15H2,1H3,(H,37,40)(H2,34,35,36,38)
InChIKeyDJJPCKQQUQGQDN-UHFFFAOYSA-N
MW595.65 g/mol
LogP7.19
Rot. Bonds3

About 1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 58751968) has the molecular formula C29H28F3N7O2S and a molecular weight of 595.65 g/mol. Its IUPAC name is 1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID58751968
Molecular FormulaC29H28F3N7O2S
Molecular Weight595.65 g/mol
Exact Mass595.20
IUPAC Name1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(N(C)C(=O)Nc3cccc(C(F)(F)F)c3)cc2)Nc2cccc1c2
InChIInChI=1S/C29H28F3N7O2S/c1-39(28(40)37-21-7-4-6-20(16-21)29(30,31)32)23-12-10-19(11-13-23)25-18-35-27-36-22-8-5-9-24(17-22)42(33,41)15-3-2-14-34-26(25)38-27/h4-13,16-18,33H,2-3,14-15H2,1H3,(H,37,40)(H2,34,35,36,38)
InChIKeyDJJPCKQQUQGQDN-UHFFFAOYSA-N
XLogP7.19
TPSA123.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.65
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea (CID 58751968) is 1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(N(C)C(=O)Nc3cccc(C(F)(F)F)c3)cc2)Nc2cccc1c2.
What is the InChIKey of 1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DJJPCKQQUQGQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2S/c1-39(28(40)37-21-7-4-6-20(16-21)29(30,31)32)23-12-10-19(11-13-23)25-18-35-27-36-22-8-5-9-24(17-22)42(33,41)15-3-2-14-34-26(25)38-27/h4-13,16-18,33H,2-3,14-15H2,1H3,(H,37,40)(H2,34,35,36,38).
What are the key properties of 1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 595.65 g/mol, XLogP of 7.19, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58751968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).