4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid

C42H35ClF4N6O7S — CID 67122740

IUPAC4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOc1ccc(CN(c2ncccn2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3-c3ccnc(N4CCN(C(=O)O)CC4)c3)cc2F)c(OC)c1
InChIInChI=1S/C42H35ClF4N6O7S/c1-58-31-10-6-29(36(22-31)59-2)25-53(40-49-13-3-14-50-40)61(56,57)38-23-33(43)37(24-34(38)44)60-35-11-7-27(26-4-8-30(9-5-26)42(45,46)47)20-32(35)28-12-15-48-39(21-28)51-16-18-52(19-17-51)41(54)55/h3-15,20-24H,16-19,25H2,1-2H3,(H,54,55)
InChIKeyXNUAJTOBZNQZCP-UHFFFAOYSA-N
MW879.29 g/mol
LogP9.02
Rot. Bonds12

About 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 67122740) has the molecular formula C42H35ClF4N6O7S and a molecular weight of 879.29 g/mol. Its IUPAC name is 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID67122740
Molecular FormulaC42H35ClF4N6O7S
Molecular Weight879.29 g/mol
Exact Mass878.19
IUPAC Name4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOc1ccc(CN(c2ncccn2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3-c3ccnc(N4CCN(C(=O)O)CC4)c3)cc2F)c(OC)c1
InChIInChI=1S/C42H35ClF4N6O7S/c1-58-31-10-6-29(36(22-31)59-2)25-53(40-49-13-3-14-50-40)61(56,57)38-23-33(43)37(24-34(38)44)60-35-11-7-27(26-4-8-30(9-5-26)42(45,46)47)20-32(35)28-12-15-48-39(21-28)51-16-18-52(19-17-51)41(54)55/h3-15,20-24H,16-19,25H2,1-2H3,(H,54,55)
InChIKeyXNUAJTOBZNQZCP-UHFFFAOYSA-N
XLogP9.02
TPSA147.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.29
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 67122740) is 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid is COc1ccc(CN(c2ncccn2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(-c4ccc(C(F)(F)F)cc4)cc3-c3ccnc(N4CCN(C(=O)O)CC4)c3)cc2F)c(OC)c1.
What is the InChIKey of 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is XNUAJTOBZNQZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35ClF4N6O7S/c1-58-31-10-6-29(36(22-31)59-2)25-53(40-49-13-3-14-50-40)61(56,57)38-23-33(43)37(24-34(38)44)60-35-11-7-27(26-4-8-30(9-5-26)42(45,46)47)20-32(35)28-12-15-48-39(21-28)51-16-18-52(19-17-51)41(54)55/h3-15,20-24H,16-19,25H2,1-2H3,(H,54,55).
What are the key properties of 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 879.29 g/mol, XLogP of 9.02, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-2-ylsulfamoyl]-5-fluorophenoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67122740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).