4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid

C28H27BrF3N3O4S — CID 154731666

IUPAC4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C4CCCCC4)C(=S)N32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26BrN3O2S.C2HF3O2/c1-32-18-10-7-15(8-11-18)24-23-20(19-13-16(27)9-12-21(19)28-23)14-22-25(31)29(26(33)30(22)24)17-5-3-2-4-6-17;3-2(4,5)1(6)7/h7-13,17,22,24,28H,2-6,14H2,1H3;(H,6,7)
InChIKeyILABVOPQNLBKGK-UHFFFAOYSA-N
MW638.51 g/mol
LogP6.35
Rot. Bonds3

About 4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid

4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid (PubChem CID 154731666) has the molecular formula C28H27BrF3N3O4S and a molecular weight of 638.51 g/mol. Its IUPAC name is 4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid
PubChem CID154731666
Molecular FormulaC28H27BrF3N3O4S
Molecular Weight638.51 g/mol
Exact Mass637.09
IUPAC Name4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C4CCCCC4)C(=S)N32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26BrN3O2S.C2HF3O2/c1-32-18-10-7-15(8-11-18)24-23-20(19-13-16(27)9-12-21(19)28-23)14-22-25(31)29(26(33)30(22)24)17-5-3-2-4-6-17;3-2(4,5)1(6)7/h7-13,17,22,24,28H,2-6,14H2,1H3;(H,6,7)
InChIKeyILABVOPQNLBKGK-UHFFFAOYSA-N
XLogP6.35
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.51
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid (CID 154731666) is 4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid is COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C4CCCCC4)C(=S)N32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid?
The InChIKey is ILABVOPQNLBKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O2S.C2HF3O2/c1-32-18-10-7-15(8-11-18)24-23-20(19-13-16(27)9-12-21(19)28-23)14-22-25(31)29(26(33)30(22)24)17-5-3-2-4-6-17;3-2(4,5)1(6)7/h7-13,17,22,24,28H,2-6,14H2,1H3;(H,6,7).
What are the key properties of 4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid?
4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid has a molecular weight of 638.51 g/mol, XLogP of 6.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154731666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).