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

C25H33F3N4O3S — CID 137462416

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

(2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoate (PubChem CID 137462416) has the molecular formula C25H33F3N4O3S and a molecular weight of 526.63 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-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-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoate
• PubChem CID: 137462416
• Molecular Formula: C25H33F3N4O3S
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.22
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-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(C2CC2)s1
• InChI: InChI=1S/C25H33F3N4O3S/c1-14(2)12-32(13-15(3)4)20-9-8-18(16(5)10-21(33)35-23(34)25(26,27)28)11-19(20)29-24-31-30-22(36-24)17-6-7-17/h8-9,11,14-17H,6-7,10,12-13H2,1-5H3,(H,29,31)
• InChIKey: IMVORXXSAHSONQ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	6.40
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-cyclopropyl-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-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoate (CID 137462416) is (2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C2CC2)s1.

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

The InChIKey is IMVORXXSAHSONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O3S/c1-14(2)12-32(13-15(3)4)20-9-8-18(16(5)10-21(33)35-23(34)25(26,27)28)11-19(20)29-24-31-30-22(36-24)17-6-7-17/h8-9,11,14-17H,6-7,10,12-13H2,1-5H3,(H,29,31).

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

(2,2,2-trifluoroacetyl) 3-[4-[bis(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoate has a molecular weight of 526.63 g/mol, XLogP of 6.40, 11 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-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoate is sourced from PubChem (CID 137462416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).