2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid

C26H24F3N3O5 — CID 71117972

About 2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid

2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid (PubChem CID 71117972) has the molecular formula C26H24F3N3O5 and a molecular weight of 515.49 g/mol. Its IUPAC name is 2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid
• PubChem CID: 71117972
• Molecular Formula: C26H24F3N3O5
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.17
• IUPAC Name: 2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid
• SMILES: CCN(c1nc(C(=O)O)co1)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21
• InChI: InChI=1S/C26H24F3N3O5/c1-2-31(25-30-19(14-36-25)24(34)35)22-17-6-3-4-8-20(17)32(21-9-5-7-18(21)22)23(33)15-10-12-16(13-11-15)37-26(27,28)29/h3-4,6,8,10-14,18,21-22H,2,5,7,9H2,1H3,(H,34,35)/t18-,21+,22-/m0/s1
• InChIKey: FCXYLMRNHZTXNU-BWAGFHJFSA-N
• XLogP: 5.67
• TPSA: 96.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid?

The IUPAC name of 2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid (CID 71117972) is 2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid.

What is the SMILES notation for 2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid?

The canonical SMILES for 2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid is CCN(c1nc(C(=O)O)co1)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21.

What is the InChIKey of 2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid?

The InChIKey is FCXYLMRNHZTXNU-BWAGFHJFSA-N. The full InChI is InChI=1S/C26H24F3N3O5/c1-2-31(25-30-19(14-36-25)24(34)35)22-17-6-3-4-8-20(17)32(21-9-5-7-18(21)22)23(33)15-10-12-16(13-11-15)37-26(27,28)29/h3-4,6,8,10-14,18,21-22H,2,5,7,9H2,1H3,(H,34,35)/t18-,21+,22-/m0/s1.

What are the key properties of 2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid?

2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid has a molecular weight of 515.49 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 71117972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).