2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazolidin-4-one

C26H32F3N3O2S — CID 135989580

About 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazolidin-4-one

2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazolidin-4-one (PubChem CID 135989580) has the molecular formula C26H32F3N3O2S and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazolidin-4-one
• PubChem CID: 135989580
• Molecular Formula: C26H32F3N3O2S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.22
• IUPAC Name: 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazolidin-4-one
• SMILES: CC1(C2CCN(C(=O)CCc3ccc(C(F)(F)F)cc3)CC2)S/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
• InChI: InChI=1S/C26H32F3N3O2S/c1-25(23(34)31-24(35-25)30-21-15-17-2-6-18(21)14-17)19-10-12-32(13-11-19)22(33)9-5-16-3-7-20(8-4-16)26(27,28)29/h3-4,7-8,17-19,21H,2,5-6,9-15H2,1H3,(H,30,31,34)/t17-,18+,21+,25?/m1/s1
• InChIKey: YCTQDCYYJPHYRD-INRZHKRWSA-N
• XLogP: 5.04
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazolidin-4-one (CID 135989580) is 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazolidin-4-one is CC1(C2CCN(C(=O)CCc3ccc(C(F)(F)F)cc3)CC2)S/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O.

What is the InChIKey of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazolidin-4-one?

The InChIKey is YCTQDCYYJPHYRD-INRZHKRWSA-N. The full InChI is InChI=1S/C26H32F3N3O2S/c1-25(23(34)31-24(35-25)30-21-15-17-2-6-18(21)14-17)19-10-12-32(13-11-19)22(33)9-5-16-3-7-20(8-4-16)26(27,28)29/h3-4,7-8,17-19,21H,2,5-6,9-15H2,1H3,(H,30,31,34)/t17-,18+,21+,25?/m1/s1.

What are the key properties of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazolidin-4-one?

2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazolidin-4-one has a molecular weight of 507.62 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).