(4S)-3-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carboxamide

C26H35F3N4O4S — CID 148929156

About (4S)-3-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carboxamide

(4S)-3-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 148929156) has the molecular formula C26H35F3N4O4S and a molecular weight of 556.65 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-3-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 148929156
• Molecular Formula: C26H35F3N4O4S
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.23
• IUPAC Name: (4S)-3-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carboxamide
• SMILES: CC(C)(C)OCN[C@H](C(=O)N1CSC[C@@H]1C(N)=O)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H35F3N4O4S/c1-25(2,3)37-13-31-21(24(36)32-14-38-12-20(32)22(30)34)16-10-18-8-9-19(11-16)33(18)23(35)15-4-6-17(7-5-15)26(27,28)29/h4-7,16,18-21,31H,8-14H2,1-3H3,(H2,30,34)/t16?,18?,19?,20-,21+/m1/s1
• InChIKey: PLPCKMMIXFHAHZ-IAXQGMNMSA-N
• XLogP: 3.21
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4S)-3-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carboxamide (CID 148929156) is (4S)-3-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4S)-3-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4S)-3-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carboxamide is CC(C)(C)OCN[C@H](C(=O)N1CSC[C@@H]1C(N)=O)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (4S)-3-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is PLPCKMMIXFHAHZ-IAXQGMNMSA-N. The full InChI is InChI=1S/C26H35F3N4O4S/c1-25(2,3)37-13-31-21(24(36)32-14-38-12-20(32)22(30)34)16-10-18-8-9-19(11-16)33(18)23(35)15-4-6-17(7-5-15)26(27,28)29/h4-7,16,18-21,31H,8-14H2,1-3H3,(H2,30,34)/t16?,18?,19?,20-,21+/m1/s1.

What are the key properties of (4S)-3-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carboxamide?

(4S)-3-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 556.65 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 148929156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).