(2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate

C23H28F6N4O3S — CID 137462417

About (2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate

(2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate (PubChem CID 137462417) has the molecular formula C23H28F6N4O3S and a molecular weight of 554.56 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate
• PubChem CID: 137462417
• Molecular Formula: C23H28F6N4O3S
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.18
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate
• SMILES: CC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)OC(=O)C(F)(F)F)cc1Nc1nnc(C(F)(F)F)s1
• InChI: InChI=1S/C23H28F6N4O3S/c1-12(2)10-33(11-13(3)4)17-7-6-15(14(5)8-18(34)36-20(35)23(27,28)29)9-16(17)30-21-32-31-19(37-21)22(24,25)26/h6-7,9,12-14H,8,10-11H2,1-5H3,(H,30,32)
• InChIKey: MFYZPDBTVIMTRC-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate (CID 137462417) is (2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate is CC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)OC(=O)C(F)(F)F)cc1Nc1nnc(C(F)(F)F)s1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate?

The InChIKey is MFYZPDBTVIMTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F6N4O3S/c1-12(2)10-33(11-13(3)4)17-7-6-15(14(5)8-18(34)36-20(35)23(27,28)29)9-16(17)30-21-32-31-19(37-21)22(24,25)26/h6-7,9,12-14H,8,10-11H2,1-5H3,(H,30,32).

What are the key properties of (2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate?

(2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate has a molecular weight of 554.56 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoate is sourced from PubChem (CID 137462417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).