N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide

C28H31ClF4N6O3S — CID 139433582

IUPACN-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
SMILESCN(C)CC(=O)N(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C28H31ClF4N6O3S/c1-38(2)15-27(40)39(3)24-12-18(17-5-4-6-19(11-17)28(31,32)33)7-8-22(24)36-23-14-21(30)25(13-20(23)29)43(41,42)37-26-9-10-34-16-35-26/h4-6,9-11,13-14,16,18,22,24,36H,7-8,12,15H2,1-3H3,(H,34,35,37)/t18-,22-,24-/m0/s1
InChIKeyRJADCRKIVNISGS-OEOAZWSVSA-N
MW643.11 g/mol
LogP5.23
Rot. Bonds9

About N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide

N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide (PubChem CID 139433582) has the molecular formula C28H31ClF4N6O3S and a molecular weight of 643.11 g/mol. Its IUPAC name is N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
PubChem CID139433582
Molecular FormulaC28H31ClF4N6O3S
Molecular Weight643.11 g/mol
Exact Mass642.18
IUPAC NameN-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
SMILESCN(C)CC(=O)N(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C28H31ClF4N6O3S/c1-38(2)15-27(40)39(3)24-12-18(17-5-4-6-19(11-17)28(31,32)33)7-8-22(24)36-23-14-21(30)25(13-20(23)29)43(41,42)37-26-9-10-34-16-35-26/h4-6,9-11,13-14,16,18,22,24,36H,7-8,12,15H2,1-3H3,(H,34,35,37)/t18-,22-,24-/m0/s1
InChIKeyRJADCRKIVNISGS-OEOAZWSVSA-N
XLogP5.23
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.11
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide?
The IUPAC name of N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide (CID 139433582) is N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide.
What is the SMILES notation for N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide?
The canonical SMILES for N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide is CN(C)CC(=O)N(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide?
The InChIKey is RJADCRKIVNISGS-OEOAZWSVSA-N. The full InChI is InChI=1S/C28H31ClF4N6O3S/c1-38(2)15-27(40)39(3)24-12-18(17-5-4-6-19(11-17)28(31,32)33)7-8-22(24)36-23-14-21(30)25(13-20(23)29)43(41,42)37-26-9-10-34-16-35-26/h4-6,9-11,13-14,16,18,22,24,36H,7-8,12,15H2,1-3H3,(H,34,35,37)/t18-,22-,24-/m0/s1.
What are the key properties of N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide?
N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide has a molecular weight of 643.11 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide is sourced from PubChem (CID 139433582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).