[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate

C31H37F3N4O4S — CID 135171888

IUPAC[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate
SMILESCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCC(OC(=O)c3ccccc3)CC2)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C31H37F3N4O4S/c1-19(2)18-38(23-11-13-24(14-12-23)42-28(40)21-8-6-5-7-9-21)26-15-10-22(20(3)16-27(39)41-4)17-25(26)35-30-36-29(37-43-30)31(32,33)34/h5-10,15,17,19-20,23-24H,11-14,16,18H2,1-4H3,(H,35,36,37)/t20-,23?,24?/m1/s1
InChIKeyNIKABLKIKWFRGH-QUVATAORSA-N
MW618.72 g/mol
LogP7.60
Rot. Bonds11

About [4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate

[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate (PubChem CID 135171888) has the molecular formula C31H37F3N4O4S and a molecular weight of 618.72 g/mol. Its IUPAC name is [4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate.

Molecular Properties

Compound Name[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate
PubChem CID135171888
Molecular FormulaC31H37F3N4O4S
Molecular Weight618.72 g/mol
Exact Mass618.25
IUPAC Name[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate
SMILESCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCC(OC(=O)c3ccccc3)CC2)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C31H37F3N4O4S/c1-19(2)18-38(23-11-13-24(14-12-23)42-28(40)21-8-6-5-7-9-21)26-15-10-22(20(3)16-27(39)41-4)17-25(26)35-30-36-29(37-43-30)31(32,33)34/h5-10,15,17,19-20,23-24H,11-14,16,18H2,1-4H3,(H,35,36,37)/t20-,23?,24?/m1/s1
InChIKeyNIKABLKIKWFRGH-QUVATAORSA-N
XLogP7.60
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate?
The IUPAC name of [4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate (CID 135171888) is [4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate.
What is the SMILES notation for [4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate?
The canonical SMILES for [4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate is COC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCC(OC(=O)c3ccccc3)CC2)c(Nc2nc(C(F)(F)F)ns2)c1.
What is the InChIKey of [4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate?
The InChIKey is NIKABLKIKWFRGH-QUVATAORSA-N. The full InChI is InChI=1S/C31H37F3N4O4S/c1-19(2)18-38(23-11-13-24(14-12-23)42-28(40)21-8-6-5-7-9-21)26-15-10-22(20(3)16-27(39)41-4)17-25(26)35-30-36-29(37-43-30)31(32,33)34/h5-10,15,17,19-20,23-24H,11-14,16,18H2,1-4H3,(H,35,36,37)/t20-,23?,24?/m1/s1.
What are the key properties of [4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate?
[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate has a molecular weight of 618.72 g/mol, XLogP of 7.60, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl] benzoate is sourced from PubChem (CID 135171888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).