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

C31H31F3N2O4 — CID 71138771

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

4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-benzylamino]butanoic acid (PubChem CID 71138771) has the molecular formula C31H31F3N2O4 and a molecular weight of 552.59 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]-benzylamino]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]-benzylamino]butanoic acid
• PubChem CID: 71138771
• Molecular Formula: C31H31F3N2O4
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.22
• IUPAC Name: 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-benzylamino]butanoic acid
• SMILES: O=C(O)CCCN(Cc1ccccc1)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21
• InChI: InChI=1S/C31H31F3N2O4/c32-31(33,34)40-23-17-15-22(16-18-23)30(39)36-26-12-5-4-10-24(26)29(25-11-6-13-27(25)36)35(19-7-14-28(37)38)20-21-8-2-1-3-9-21/h1-5,8-10,12,15-18,25,27,29H,6-7,11,13-14,19-20H2,(H,37,38)/t25-,27+,29-/m0/s1
• InChIKey: RNTWPKKRIFKNGC-BUAQGSAMSA-N
• XLogP: 6.82
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	6.82
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]-benzylamino]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]-benzylamino]butanoic acid (CID 71138771) is 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-benzylamino]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]-benzylamino]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]-benzylamino]butanoic acid is O=C(O)CCCN(Cc1ccccc1)[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]-benzylamino]butanoic acid?

The InChIKey is RNTWPKKRIFKNGC-BUAQGSAMSA-N. The full InChI is InChI=1S/C31H31F3N2O4/c32-31(33,34)40-23-17-15-22(16-18-23)30(39)36-26-12-5-4-10-24(26)29(25-11-6-13-27(25)36)35(19-7-14-28(37)38)20-21-8-2-1-3-9-21/h1-5,8-10,12,15-18,25,27,29H,6-7,11,13-14,19-20H2,(H,37,38)/t25-,27+,29-/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]-benzylamino]butanoic acid?

4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-benzylamino]butanoic acid has a molecular weight of 552.59 g/mol, XLogP of 6.82, 9 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]-benzylamino]butanoic acid is sourced from PubChem (CID 71138771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).