1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea

C28H25F4N7O2S — CID 11992243

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)Nc2cccc1c2
InChIInChI=1S/C28H25F4N7O2S/c29-23-11-8-18(28(30,31)32)14-24(23)38-27(40)37-19-9-6-17(7-10-19)22-16-35-26-36-20-4-3-5-21(15-20)42(33,41)13-2-1-12-34-25(22)39-26/h3-11,14-16,33H,1-2,12-13H2,(H2,37,38,40)(H2,34,35,36,39)
InChIKeyAMILVTCCCMASOH-UHFFFAOYSA-N
MW599.61 g/mol
LogP7.30
Rot. Bonds3

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea (PubChem CID 11992243) has the molecular formula C28H25F4N7O2S and a molecular weight of 599.61 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea
PubChem CID11992243
Molecular FormulaC28H25F4N7O2S
Molecular Weight599.61 g/mol
Exact Mass599.17
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)Nc2cccc1c2
InChIInChI=1S/C28H25F4N7O2S/c29-23-11-8-18(28(30,31)32)14-24(23)38-27(40)37-19-9-6-17(7-10-19)22-16-35-26-36-20-4-3-5-21(15-20)42(33,41)13-2-1-12-34-25(22)39-26/h3-11,14-16,33H,1-2,12-13H2,(H2,37,38,40)(H2,34,35,36,39)
InChIKeyAMILVTCCCMASOH-UHFFFAOYSA-N
XLogP7.30
TPSA131.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.61
LogP ≤ 57.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea with MolForge

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Related Compounds

Urea deriv. 19
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Urea deriv. 20
CID 5329826
Urea deriv. 18
CID 5329824
Urea deriv. 26
CID 5329832
Urea deriv. 17
CID 5329823
N-phenyl-pyrimidin-4-amine derivative 1
CID 74763288
Cathepsin C-IN-3
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N-[2-[3-[[5-[3-(dimethylamino)phenyl]-2-pyridinyl]amino]phenyl]sulfonylethyl]-N',N'-dimethylpropane-1,3-diamine
CID 44527162
1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 72725028
US10450297, Example 46
CID 57584536
(rac)-1-{[3-{[4-(2,4-Difluorophenyl)-5-fluoropyrimidin-2-yl]amino}-5-(trifluoromethyl)benzyl](methyl)oxido-lambda6-sulfanylidene}urea
CID 74763138
N-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
CID 74763287

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea (CID 11992243) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)Nc2cccc1c2.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea?
The InChIKey is AMILVTCCCMASOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N7O2S/c29-23-11-8-18(28(30,31)32)14-24(23)38-27(40)37-19-9-6-17(7-10-19)22-16-35-26-36-20-4-3-5-21(15-20)42(33,41)13-2-1-12-34-25(22)39-26/h3-11,14-16,33H,1-2,12-13H2,(H2,37,38,40)(H2,34,35,36,39).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea has a molecular weight of 599.61 g/mol, XLogP of 7.30, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[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]urea is sourced from PubChem (CID 11992243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).