[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid

C34H34ClF4N5O6S — CID 139433542

IUPAC[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C(=O)O)cc2F)c(OC)c1
InChIInChI=1S/C34H34ClF4N5O6S/c1-43(33(45)46)29-14-21(20-5-4-6-23(13-20)34(37,38)39)8-10-27(29)42-28-17-26(36)31(16-25(28)35)51(47,48)44(32-11-12-40-19-41-32)18-22-7-9-24(49-2)15-30(22)50-3/h4-7,9,11-13,15-17,19,21,27,29,42H,8,10,14,18H2,1-3H3,(H,45,46)/t21-,27-,29-/m0/s1
InChIKeyLVDXXRUMZCHSLC-SSKOMTKWSA-N
MW752.19 g/mol
LogP7.43
Rot. Bonds11

About [(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid

[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid (PubChem CID 139433542) has the molecular formula C34H34ClF4N5O6S and a molecular weight of 752.19 g/mol. Its IUPAC name is [(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid
PubChem CID139433542
Molecular FormulaC34H34ClF4N5O6S
Molecular Weight752.19 g/mol
Exact Mass751.19
IUPAC Name[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C(=O)O)cc2F)c(OC)c1
InChIInChI=1S/C34H34ClF4N5O6S/c1-43(33(45)46)29-14-21(20-5-4-6-23(13-20)34(37,38)39)8-10-27(29)42-28-17-26(36)31(16-25(28)35)51(47,48)44(32-11-12-40-19-41-32)18-22-7-9-24(49-2)15-30(22)50-3/h4-7,9,11-13,15-17,19,21,27,29,42H,8,10,14,18H2,1-3H3,(H,45,46)/t21-,27-,29-/m0/s1
InChIKeyLVDXXRUMZCHSLC-SSKOMTKWSA-N
XLogP7.43
TPSA134.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.19
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid?
The IUPAC name of [(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid (CID 139433542) is [(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C(=O)O)cc2F)c(OC)c1.
What is the InChIKey of [(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid?
The InChIKey is LVDXXRUMZCHSLC-SSKOMTKWSA-N. The full InChI is InChI=1S/C34H34ClF4N5O6S/c1-43(33(45)46)29-14-21(20-5-4-6-23(13-20)34(37,38)39)8-10-27(29)42-28-17-26(36)31(16-25(28)35)51(47,48)44(32-11-12-40-19-41-32)18-22-7-9-24(49-2)15-30(22)50-3/h4-7,9,11-13,15-17,19,21,27,29,42H,8,10,14,18H2,1-3H3,(H,45,46)/t21-,27-,29-/m0/s1.
What are the key properties of [(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid?
[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid has a molecular weight of 752.19 g/mol, XLogP of 7.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluoroanilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 139433542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).