1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide

C75H69F2N13O12S8 — CID 87210830

IUPAC1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide
SMILESCc1nc(N(C)C(=O)C(c2ccc(-c3cccc(F)c3)cc2)C(C(=O)N(C)c2nc(C)c(S(N)(=O)=O)s2)(c2ccc(-c3ccccc3)cc2)C(C(=O)N(C)c2nc(C)c(S(N)(=O)=O)s2)c2ccc(-c3ccccc3F)cc2)sc1S(N)(=O)=O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
InChIInChI=1S/C57H51F2N9O9S6.C18H18N4O3S2/c1-32-50(81(60,72)73)78-54(63-32)66(4)48(69)46(39-23-19-37(20-24-39)41-15-12-16-43(58)31-41)57(42-29-27-36(28-30-42)35-13-8-7-9-14-35,53(71)68(6)56-65-34(3)52(80-56)83(62,76)77)47(40-25-21-38(22-26-40)44-17-10-11-18-45(44)59)49(70)67(5)55-64-33(2)51(79-55)82(61,74)75;1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h7-31,46-47H,1-6H3,(H2,60,72,73)(H2,61,74,75)(H2,62,76,77);3-10H,11H2,1-2H3,(H2,19,24,25)
InChIKeyGZRGQUPTTKPXMO-UHFFFAOYSA-N
MW1638.99 g/mol
LogP11.36
Rot. Bonds22

About 1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide

1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide (PubChem CID 87210830) has the molecular formula C75H69F2N13O12S8 and a molecular weight of 1638.99 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide
PubChem CID87210830
Molecular FormulaC75H69F2N13O12S8
Molecular Weight1638.99 g/mol
Exact Mass1637.29
IUPAC Name1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide
SMILESCc1nc(N(C)C(=O)C(c2ccc(-c3cccc(F)c3)cc2)C(C(=O)N(C)c2nc(C)c(S(N)(=O)=O)s2)(c2ccc(-c3ccccc3)cc2)C(C(=O)N(C)c2nc(C)c(S(N)(=O)=O)s2)c2ccc(-c3ccccc3F)cc2)sc1S(N)(=O)=O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
InChIInChI=1S/C57H51F2N9O9S6.C18H18N4O3S2/c1-32-50(81(60,72)73)78-54(63-32)66(4)48(69)46(39-23-19-37(20-24-39)41-15-12-16-43(58)31-41)57(42-29-27-36(28-30-42)35-13-8-7-9-14-35,53(71)68(6)56-65-34(3)52(80-56)83(62,76)77)47(40-25-21-38(22-26-40)44-17-10-11-18-45(44)59)49(70)67(5)55-64-33(2)51(79-55)82(61,74)75;1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h7-31,46-47H,1-6H3,(H2,60,72,73)(H2,61,74,75)(H2,62,76,77);3-10H,11H2,1-2H3,(H2,19,24,25)
InChIKeyGZRGQUPTTKPXMO-UHFFFAOYSA-N
XLogP11.36
TPSA386.33 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001638.99
LogP ≤ 511.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide?
The IUPAC name of 1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide (CID 87210830) is 1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide.
What is the SMILES notation for 1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide?
The canonical SMILES for 1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide is Cc1nc(N(C)C(=O)C(c2ccc(-c3cccc(F)c3)cc2)C(C(=O)N(C)c2nc(C)c(S(N)(=O)=O)s2)(c2ccc(-c3ccccc3)cc2)C(C(=O)N(C)c2nc(C)c(S(N)(=O)=O)s2)c2ccc(-c3ccccc3F)cc2)sc1S(N)(=O)=O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.
What is the InChIKey of 1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide?
The InChIKey is GZRGQUPTTKPXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51F2N9O9S6.C18H18N4O3S2/c1-32-50(81(60,72)73)78-54(63-32)66(4)48(69)46(39-23-19-37(20-24-39)41-15-12-16-43(58)31-41)57(42-29-27-36(28-30-42)35-13-8-7-9-14-35,53(71)68(6)56-65-34(3)52(80-56)83(62,76)77)47(40-25-21-38(22-26-40)44-17-10-11-18-45(44)59)49(70)67(5)55-64-33(2)51(79-55)82(61,74)75;1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h7-31,46-47H,1-6H3,(H2,60,72,73)(H2,61,74,75)(H2,62,76,77);3-10H,11H2,1-2H3,(H2,19,24,25).
What are the key properties of 1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide?
1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide has a molecular weight of 1638.99 g/mol, XLogP of 11.36, 22 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)phenyl]-3-[4-(3-fluorophenyl)phenyl]-1-N,2-N,3-N-trimethyl-1-N,2-N,3-N-tris(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-phenylphenyl)propane-1,2,3-tricarboxamide;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide is sourced from PubChem (CID 87210830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).