1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C28H26F3N7O2S — CID 11992240

IUPAC1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)Nc2cccc1c2
InChIInChI=1S/C28H26F3N7O2S/c29-28(30,31)19-5-3-6-21(15-19)37-27(39)36-20-11-9-18(10-12-20)24-17-34-26-35-22-7-4-8-23(16-22)41(32,40)14-2-1-13-33-25(24)38-26/h3-12,15-17,32H,1-2,13-14H2,(H2,36,37,39)(H2,33,34,35,38)
InChIKeyTWRQMUQAUGAJFH-UHFFFAOYSA-N
MW581.62 g/mol
LogP7.16
Rot. Bonds3

About 1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 11992240) has the molecular formula C28H26F3N7O2S and a molecular weight of 581.62 g/mol. Its IUPAC name is 1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID11992240
Molecular FormulaC28H26F3N7O2S
Molecular Weight581.62 g/mol
Exact Mass581.18
IUPAC Name1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)Nc2cccc1c2
InChIInChI=1S/C28H26F3N7O2S/c29-28(30,31)19-5-3-6-21(15-19)37-27(39)36-20-11-9-18(10-12-20)24-17-34-26-35-22-7-4-8-23(16-22)41(32,40)14-2-1-13-33-25(24)38-26/h3-12,15-17,32H,1-2,13-14H2,(H2,36,37,39)(H2,33,34,35,38)
InChIKeyTWRQMUQAUGAJFH-UHFFFAOYSA-N
XLogP7.16
TPSA131.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.62
LogP ≤ 57.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

Urea isostere 1
CID 5329816
Urea deriv. 19
CID 5329825
Urea deriv. 18
CID 5329824
Urea deriv. 26
CID 5329832
Urea deriv. 17
CID 5329823
N-methyl-N-(2-((2-(4-(methylsulfonyl)phenylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)phenyl)methanesulfonamide
CID 44563062
Cathepsin C-IN-3
CID 163409158
US10450297, Example 63
CID 57584637
US10450297, Example 365
CID 57584729
US10450297, Example 353
CID 57584769
1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 44527048
N-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine
CID 44527162

Frequently Asked Questions

What is the IUPAC name of 1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 11992240) is 1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)Nc2cccc1c2.
What is the InChIKey of 1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is TWRQMUQAUGAJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2S/c29-28(30,31)19-5-3-6-21(15-19)37-27(39)36-20-11-9-18(10-12-20)24-17-34-26-35-22-7-4-8-23(16-22)41(32,40)14-2-1-13-33-25(24)38-26/h3-12,15-17,32H,1-2,13-14H2,(H2,36,37,39)(H2,33,34,35,38).
What are the key properties of 1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 581.62 g/mol, XLogP of 7.16, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11992240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).