ethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate

C27H28ClF2N5O3S — CID 171824975

IUPACethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate
SMILESCCOC(=O)CSNc1ccc(C(=O)Nc2nc(C)cc(N3CCC(F)(F)CC3)n2)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H28ClF2N5O3S/c1-3-38-24(36)16-39-34-20-8-9-21(22(15-20)18-4-6-19(28)7-5-18)25(37)33-26-31-17(2)14-23(32-26)35-12-10-27(29,30)11-13-35/h4-9,14-15,34H,3,10-13,16H2,1-2H3,(H,31,32,33,37)
InChIKeyXAZPQMQCUXCRDJ-UHFFFAOYSA-N
MW576.07 g/mol
LogP6.22
Rot. Bonds9

About ethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate

ethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate (PubChem CID 171824975) has the molecular formula C27H28ClF2N5O3S and a molecular weight of 576.07 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate
PubChem CID171824975
Molecular FormulaC27H28ClF2N5O3S
Molecular Weight576.07 g/mol
Exact Mass575.16
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate
SMILESCCOC(=O)CSNc1ccc(C(=O)Nc2nc(C)cc(N3CCC(F)(F)CC3)n2)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H28ClF2N5O3S/c1-3-38-24(36)16-39-34-20-8-9-21(22(15-20)18-4-6-19(28)7-5-18)25(37)33-26-31-17(2)14-23(32-26)35-12-10-27(29,30)11-13-35/h4-9,14-15,34H,3,10-13,16H2,1-2H3,(H,31,32,33,37)
InChIKeyXAZPQMQCUXCRDJ-UHFFFAOYSA-N
XLogP6.22
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.07
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide
CID 171824891
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(ethylsulfanylamino)-6-fluorobenzamide
CID 171825023
2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid
CID 170791674
2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-5-fluorobenzamide
CID 171824857
ethane;ethyl 2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]carbamoyl]-3-fluoro-5-(4-methylpiperidin-1-yl)anilino]sulfanylacetate
CID 170950301
ethyl 2-[[6-(6-azaspiro[2.5]octan-6-yl)-5-[[4-(4,4-difluoropiperidin-1-yl)pyrimidin-2-yl]carbamoyl]-2-pyridinyl]sulfamoyl]acetate
CID 171825055
2,5-dichloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 121032327
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-6-fluoro-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171824899
N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171824849
ethyl 4-acetamido-2-(4-chlorophenyl)benzoate
CID 139893211
ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112923302
2-(4-chlorophenyl)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 56922137

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate (CID 171824975) is ethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate is CCOC(=O)CSNc1ccc(C(=O)Nc2nc(C)cc(N3CCC(F)(F)CC3)n2)c(-c2ccc(Cl)cc2)c1.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate?
The InChIKey is XAZPQMQCUXCRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N5O3S/c1-3-38-24(36)16-39-34-20-8-9-21(22(15-20)18-4-6-19(28)7-5-18)25(37)33-26-31-17(2)14-23(32-26)35-12-10-27(29,30)11-13-35/h4-9,14-15,34H,3,10-13,16H2,1-2H3,(H,31,32,33,37).
What are the key properties of ethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate?
ethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate has a molecular weight of 576.07 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)-4-[[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]carbamoyl]anilino]sulfanylacetate is sourced from PubChem (CID 171824975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).