1-[4-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H24F3N7O3S — CID 11614011

IUPAC1-[4-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H24F3N7O3S/c28-27(29,30)18-4-1-5-20(14-18)36-26(38)35-19-10-8-17(9-11-19)23-16-32-25-34-21-6-2-7-22(15-21)41(39,40)33-13-3-12-31-24(23)37-25/h1-2,4-11,14-16,33H,3,12-13H2,(H2,35,36,38)(H2,31,32,34,37)
InChIKeyUMKCENMRVWAROT-UHFFFAOYSA-N
MW583.60 g/mol
LogP5.64
Rot. Bonds3

About 1-[4-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[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-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[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 11614011) has the molecular formula C27H24F3N7O3S and a molecular weight of 583.60 g/mol. Its IUPAC name is 1-[4-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[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-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID11614011
Molecular FormulaC27H24F3N7O3S
Molecular Weight583.60 g/mol
Exact Mass583.16
IUPAC Name1-[4-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H24F3N7O3S/c28-27(29,30)18-4-1-5-20(14-18)36-26(38)35-19-10-8-17(9-11-19)23-16-32-25-34-21-6-2-7-22(15-21)41(39,40)33-13-3-12-31-24(23)37-25/h1-2,4-11,14-16,33H,3,12-13H2,(H2,35,36,38)(H2,31,32,34,37)
InChIKeyUMKCENMRVWAROT-UHFFFAOYSA-N
XLogP5.64
TPSA137.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.60
LogP ≤ 55.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[4-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[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 deriv. 19
CID 5329825
Urea deriv. 20
CID 5329826
Urea isostere 16
CID 5329822
Urea deriv. 18
CID 5329824
Urea deriv. 26
CID 5329832
N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
CID 67345149
N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide
CID 149370917
N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
CID 149619121
1-[4-[4-[2-[3-(Diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
CID 71456728
hSMG-1 inhibitor 11e
CID 71458574
Urea deriv. 17
CID 5329823
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017

Frequently Asked Questions

What is the IUPAC name of 1-[4-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[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-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 11614011) is 1-[4-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[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-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[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-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[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 UMKCENMRVWAROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O3S/c28-27(29,30)18-4-1-5-20(14-18)36-26(38)35-19-10-8-17(9-11-19)23-16-32-25-34-21-6-2-7-22(15-21)41(39,40)33-13-3-12-31-24(23)37-25/h1-2,4-11,14-16,33H,3,12-13H2,(H2,35,36,38)(H2,31,32,34,37).
What are the key properties of 1-[4-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[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-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[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 583.60 g/mol, XLogP of 5.64, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[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 11614011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).