3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate

C88H83F13N8O12S3 — CID 162161096

IUPAC3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(c2c[nH]c3ccc(C#N)cc23)CC1.COc1ccc2[nH]cc(C3CCN(S(=O)(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)CC3)c2c1.COc1ccc2[nH]cc(C3CCN(S(=O)(=O)c4cccc(OC(F)(F)F)c4)CC3)c2c1.Cc1cccc2c1CC=C2C1CCN(C(=O)c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H21F4NO.C22H20F6N2O3S.C22H21N3O4S.C21H21F3N2O4S/c1-14-3-2-4-19-17(14)6-7-18(19)15-9-11-28(12-10-15)22(29)16-5-8-21(24)20(13-16)23(25,26)27;1-33-15-3-5-19-16(11-15)17(12-29-19)13-6-8-30(9-7-13)34(31,32)20-10-14(21(23,24)25)2-4-18(20)22(26,27)28;1-29-22(26)17-4-2-3-5-21(17)30(27,28)25-10-8-16(9-11-25)19-14-24-20-7-6-15(13-23)12-18(19)20;1-29-15-5-6-20-18(12-15)19(13-25-20)14-7-9-26(10-8-14)31(27,28)17-4-2-3-16(11-17)30-21(22,23)24/h2-5,7-8,13,15H,6,9-12H2,1H3;2-5,10-13,29H,6-9H2,1H3;2-7,12,14,16,24H,8-11H2,1H3;2-6,11-14,25H,7-10H2,1H3
InChIKeyZMMLRTWTDNWWRN-UHFFFAOYSA-N
MW1787.85 g/mol
LogP19.47
Rot. Bonds15

About 3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate

3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 162161096) has the molecular formula C88H83F13N8O12S3 and a molecular weight of 1787.85 g/mol. Its IUPAC name is 3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate
PubChem CID162161096
Molecular FormulaC88H83F13N8O12S3
Molecular Weight1787.85 g/mol
Exact Mass1786.51
IUPAC Name3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(c2c[nH]c3ccc(C#N)cc23)CC1.COc1ccc2[nH]cc(C3CCN(S(=O)(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)CC3)c2c1.COc1ccc2[nH]cc(C3CCN(S(=O)(=O)c4cccc(OC(F)(F)F)c4)CC3)c2c1.Cc1cccc2c1CC=C2C1CCN(C(=O)c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H21F4NO.C22H20F6N2O3S.C22H21N3O4S.C21H21F3N2O4S/c1-14-3-2-4-19-17(14)6-7-18(19)15-9-11-28(12-10-15)22(29)16-5-8-21(24)20(13-16)23(25,26)27;1-33-15-3-5-19-16(11-15)17(12-29-19)13-6-8-30(9-7-13)34(31,32)20-10-14(21(23,24)25)2-4-18(20)22(26,27)28;1-29-22(26)17-4-2-3-5-21(17)30(27,28)25-10-8-16(9-11-25)19-14-24-20-7-6-15(13-23)12-18(19)20;1-29-15-5-6-20-18(12-15)19(13-25-20)14-7-9-26(10-8-14)31(27,28)17-4-2-3-16(11-17)30-21(22,23)24/h2-5,7-8,13,15H,6,9-12H2,1H3;2-5,10-13,29H,6-9H2,1H3;2-7,12,14,16,24H,8-11H2,1H3;2-6,11-14,25H,7-10H2,1H3
InChIKeyZMMLRTWTDNWWRN-UHFFFAOYSA-N
XLogP19.47
TPSA257.60 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001787.85
LogP ≤ 519.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of 3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate (CID 162161096) is 3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for 3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for 3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2c[nH]c3ccc(C#N)cc23)CC1.COc1ccc2[nH]cc(C3CCN(S(=O)(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)CC3)c2c1.COc1ccc2[nH]cc(C3CCN(S(=O)(=O)c4cccc(OC(F)(F)F)c4)CC3)c2c1.Cc1cccc2c1CC=C2C1CCN(C(=O)c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is ZMMLRTWTDNWWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO.C22H20F6N2O3S.C22H21N3O4S.C21H21F3N2O4S/c1-14-3-2-4-19-17(14)6-7-18(19)15-9-11-28(12-10-15)22(29)16-5-8-21(24)20(13-16)23(25,26)27;1-33-15-3-5-19-16(11-15)17(12-29-19)13-6-8-30(9-7-13)34(31,32)20-10-14(21(23,24)25)2-4-18(20)22(26,27)28;1-29-22(26)17-4-2-3-5-21(17)30(27,28)25-10-8-16(9-11-25)19-14-24-20-7-6-15(13-23)12-18(19)20;1-29-15-5-6-20-18(12-15)19(13-25-20)14-7-9-26(10-8-14)31(27,28)17-4-2-3-16(11-17)30-21(22,23)24/h2-5,7-8,13,15H,6,9-12H2,1H3;2-5,10-13,29H,6-9H2,1H3;2-7,12,14,16,24H,8-11H2,1H3;2-6,11-14,25H,7-10H2,1H3.
What are the key properties of 3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate?
3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 1787.85 g/mol, XLogP of 19.47, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-methoxy-1H-indole;[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(4-methyl-3H-inden-1-yl)piperidin-1-yl]methanone;5-methoxy-3-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-indole;methyl 2-[4-(5-cyano-1H-indol-3-yl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 162161096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).