4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one

C22H28F3N7O3S — CID 58576429

About 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one

4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one (PubChem CID 58576429) has the molecular formula C22H28F3N7O3S and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 58576429
• Molecular Formula: C22H28F3N7O3S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.19
• IUPAC Name: 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
• SMILES: Cc1nnc(N2CCN(CCCC(=O)N3CC[C@@H](Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)C3)CC2)s1
• InChI: InChI=1S/C22H28F3N7O3S/c1-15-27-28-21(36-15)30-11-9-29(10-12-30)7-2-3-20(33)31-8-6-17(14-31)26-16-4-5-19(32(34)35)18(13-16)22(23,24)25/h4-5,13,17,26H,2-3,6-12,14H2,1H3/t17-/m1/s1
• InChIKey: FVTUUDWOOYKNMG-QGZVFWFLSA-N
• XLogP: 3.39
• TPSA: 107.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one (CID 58576429) is 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one is Cc1nnc(N2CCN(CCCC(=O)N3CC[C@@H](Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)C3)CC2)s1.

What is the InChIKey of 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?

The InChIKey is FVTUUDWOOYKNMG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28F3N7O3S/c1-15-27-28-21(36-15)30-11-9-29(10-12-30)7-2-3-20(33)31-8-6-17(14-31)26-16-4-5-19(32(34)35)18(13-16)22(23,24)25/h4-5,13,17,26H,2-3,6-12,14H2,1H3/t17-/m1/s1.

What are the key properties of 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?

4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one has a molecular weight of 527.57 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 58576429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).