ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate

C24H32ClF3N4O2S — CID 126722055

About ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate

ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate (PubChem CID 126722055) has the molecular formula C24H32ClF3N4O2S and a molecular weight of 533.06 g/mol. Its IUPAC name is ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate
• PubChem CID: 126722055
• Molecular Formula: C24H32ClF3N4O2S
• Molecular Weight: 533.06 g/mol
• Exact Mass: 532.19
• IUPAC Name: ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate
• SMILES: CCOC(=O)CC(c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2nc(Cl)ns2)c1)C(F)(F)F
• InChI: InChI=1S/C24H32ClF3N4O2S/c1-4-34-21(33)13-18(24(26,27)28)16-10-11-20(19(12-16)29-23-30-22(25)31-35-23)32(14-15(2)3)17-8-6-5-7-9-17/h10-12,15,17-18H,4-9,13-14H2,1-3H3,(H,29,30,31)
• InChIKey: AKLVGLCGTHBEIW-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.06
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate?

The IUPAC name of ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate (CID 126722055) is ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate.

What is the SMILES notation for ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate?

The canonical SMILES for ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate is CCOC(=O)CC(c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2nc(Cl)ns2)c1)C(F)(F)F.

What is the InChIKey of ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate?

The InChIKey is AKLVGLCGTHBEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClF3N4O2S/c1-4-34-21(33)13-18(24(26,27)28)16-10-11-20(19(12-16)29-23-30-22(25)31-35-23)32(14-15(2)3)17-8-6-5-7-9-17/h10-12,15,17-18H,4-9,13-14H2,1-3H3,(H,29,30,31).

What are the key properties of ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate?

ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate has a molecular weight of 533.06 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 126722055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).