1-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid)

C93H95BrF10N12O12S4 — CID 159780043

IUPAC1-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid)
SMILESC.CS(=O)(=O)c1cccc(Br)c1.CS(=O)(=O)c1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.CS(=O)(=O)c1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.CS(=O)(=O)c1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.Fc1cccc2c1C(C1CCNCC1)n1cncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/3C22H22FN3O2S.C15H16FN3.C7H7BrO2S.2C2HF3O2.CH4/c3*1-29(27,28)17-5-2-4-16(12-17)25-10-8-15(9-11-25)22-21-18(6-3-7-19(21)23)20-13-24-14-26(20)22;16-12-3-1-2-11-13-8-18-9-19(13)15(14(11)12)10-4-6-17-7-5-10;1-11(9,10)7-4-2-3-6(8)5-7;2*3-2(4,5)1(6)7;/h3*2-7,12-15,22H,8-11H2,1H3;1-3,8-10,15,17H,4-7H2;2-5H,1H3;2*(H,6,7);1H4
InChIKeyNWKJAPKOOLOGPC-UHFFFAOYSA-N
MW1971.01 g/mol
LogP18.08
Rot. Bonds11

About 1-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid)

1-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159780043) has the molecular formula C93H95BrF10N12O12S4 and a molecular weight of 1971.01 g/mol. Its IUPAC name is 1-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid)
PubChem CID159780043
Molecular FormulaC93H95BrF10N12O12S4
Molecular Weight1971.01 g/mol
Exact Mass1968.51
IUPAC Name1-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid)
SMILESC.CS(=O)(=O)c1cccc(Br)c1.CS(=O)(=O)c1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.CS(=O)(=O)c1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.CS(=O)(=O)c1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.Fc1cccc2c1C(C1CCNCC1)n1cncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/3C22H22FN3O2S.C15H16FN3.C7H7BrO2S.2C2HF3O2.CH4/c3*1-29(27,28)17-5-2-4-16(12-17)25-10-8-15(9-11-25)22-21-18(6-3-7-19(21)23)20-13-24-14-26(20)22;16-12-3-1-2-11-13-8-18-9-19(13)15(14(11)12)10-4-6-17-7-5-10;1-11(9,10)7-4-2-3-6(8)5-7;2*3-2(4,5)1(6)7;/h3*2-7,12-15,22H,8-11H2,1H3;1-3,8-10,15,17H,4-7H2;2-5H,1H3;2*(H,6,7);1H4
InChIKeyNWKJAPKOOLOGPC-UHFFFAOYSA-N
XLogP18.08
TPSA304.19 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001971.01
LogP ≤ 518.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Analyze 1-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid) 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-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid) (CID 159780043) is 1-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid) is C.CS(=O)(=O)c1cccc(Br)c1.CS(=O)(=O)c1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.CS(=O)(=O)c1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.CS(=O)(=O)c1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.Fc1cccc2c1C(C1CCNCC1)n1cncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NWKJAPKOOLOGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H22FN3O2S.C15H16FN3.C7H7BrO2S.2C2HF3O2.CH4/c3*1-29(27,28)17-5-2-4-16(12-17)25-10-8-15(9-11-25)22-21-18(6-3-7-19(21)23)20-13-24-14-26(20)22;16-12-3-1-2-11-13-8-18-9-19(13)15(14(11)12)10-4-6-17-7-5-10;1-11(9,10)7-4-2-3-6(8)5-7;2*3-2(4,5)1(6)7;/h3*2-7,12-15,22H,8-11H2,1H3;1-3,8-10,15,17H,4-7H2;2-5H,1H3;2*(H,6,7);1H4.
What are the key properties of 1-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid)?
1-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1971.01 g/mol, XLogP of 18.08, 11 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylsulfonylbenzene;tris(6-fluoro-5-[1-(3-methylsulfonylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159780043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).