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

C31H37F3N4O4S — CID 135153525

IUPAC2-[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl]benzoic acid
SMILESCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCC(c3ccccc3C(=O)O)CC2)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C31H37F3N4O4S/c1-18(2)17-38(22-12-9-20(10-13-22)23-7-5-6-8-24(23)28(40)41)26-14-11-21(19(3)15-27(39)42-4)16-25(26)35-30-36-29(37-43-30)31(32,33)34/h5-8,11,14,16,18-20,22H,9-10,12-13,15,17H2,1-4H3,(H,40,41)(H,35,36,37)/t19-,20?,22?/m1/s1
InChIKeyWTYALVLJVGJLNF-VRKFHHGPSA-N
MW618.72 g/mol
LogP7.85
Rot. Bonds11

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

2-[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl]benzoic acid (PubChem CID 135153525) has the molecular formula C31H37F3N4O4S and a molecular weight of 618.72 g/mol. Its IUPAC name is 2-[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl]benzoic acid
PubChem CID135153525
Molecular FormulaC31H37F3N4O4S
Molecular Weight618.72 g/mol
Exact Mass618.25
IUPAC Name2-[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl]benzoic acid
SMILESCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCC(c3ccccc3C(=O)O)CC2)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C31H37F3N4O4S/c1-18(2)17-38(22-12-9-20(10-13-22)23-7-5-6-8-24(23)28(40)41)26-14-11-21(19(3)15-27(39)42-4)16-25(26)35-30-36-29(37-43-30)31(32,33)34/h5-8,11,14,16,18-20,22H,9-10,12-13,15,17H2,1-4H3,(H,40,41)(H,35,36,37)/t19-,20?,22?/m1/s1
InChIKeyWTYALVLJVGJLNF-VRKFHHGPSA-N
XLogP7.85
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl]benzoic acid?
The IUPAC name of 2-[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl]benzoic acid (CID 135153525) is 2-[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl]benzoic acid.
What is the SMILES notation for 2-[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl]benzoic acid?
The canonical SMILES for 2-[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl]benzoic acid is COC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCC(c3ccccc3C(=O)O)CC2)c(Nc2nc(C(F)(F)F)ns2)c1.
What is the InChIKey of 2-[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl]benzoic acid?
The InChIKey is WTYALVLJVGJLNF-VRKFHHGPSA-N. The full InChI is InChI=1S/C31H37F3N4O4S/c1-18(2)17-38(22-12-9-20(10-13-22)23-7-5-6-8-24(23)28(40)41)26-14-11-21(19(3)15-27(39)42-4)16-25(26)35-30-36-29(37-43-30)31(32,33)34/h5-8,11,14,16,18-20,22H,9-10,12-13,15,17H2,1-4H3,(H,40,41)(H,35,36,37)/t19-,20?,22?/m1/s1.
What are the key properties of 2-[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl]benzoic acid?
2-[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl]benzoic acid has a molecular weight of 618.72 g/mol, XLogP of 7.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]cyclohexyl]benzoic acid is sourced from PubChem (CID 135153525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).