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

C26H27F3N2O5 — CID 71119507

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

4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-acetylamino]butanoic acid (PubChem CID 71119507) has the molecular formula C26H27F3N2O5 and a molecular weight of 504.51 g/mol. Its IUPAC name is 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-acetylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-acetylamino]butanoic acid
• PubChem CID: 71119507
• Molecular Formula: C26H27F3N2O5
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.19
• IUPAC Name: 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-acetylamino]butanoic acid
• SMILES: CC(=O)N(CCCC(=O)O)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21
• InChI: InChI=1S/C26H27F3N2O5/c1-16(32)30(15-5-10-23(33)34)24-19-6-2-3-8-21(19)31(22-9-4-7-20(22)24)25(35)17-11-13-18(14-12-17)36-26(27,28)29/h2-3,6,8,11-14,20,22,24H,4-5,7,9-10,15H2,1H3,(H,33,34)/t20-,22+,24-/m0/s1
• InChIKey: CVONFEOMEPWBHK-FJIJXJHWSA-N
• XLogP: 5.17
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-acetylamino]butanoic acid (CID 71119507) is 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-acetylamino]butanoic acid.

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

The canonical SMILES for 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-acetylamino]butanoic acid is CC(=O)N(CCCC(=O)O)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21.

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

The InChIKey is CVONFEOMEPWBHK-FJIJXJHWSA-N. The full InChI is InChI=1S/C26H27F3N2O5/c1-16(32)30(15-5-10-23(33)34)24-19-6-2-3-8-21(19)31(22-9-4-7-20(22)24)25(35)17-11-13-18(14-12-17)36-26(27,28)29/h2-3,6,8,11-14,20,22,24H,4-5,7,9-10,15H2,1H3,(H,33,34)/t20-,22+,24-/m0/s1.

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

4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-acetylamino]butanoic acid has a molecular weight of 504.51 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-acetylamino]butanoic acid is sourced from PubChem (CID 71119507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).