2-[5-[cyclopropyl-[4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-1,3,4-oxadiazol-2-yl]acetic acid

C27H25F3N4O5 — CID 71139561

About 2-[5-[cyclopropyl-[4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-1,3,4-oxadiazol-2-yl]acetic acid

2-[5-[cyclopropyl-[4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-1,3,4-oxadiazol-2-yl]acetic acid (PubChem CID 71139561) has the molecular formula C27H25F3N4O5 and a molecular weight of 542.51 g/mol. Its IUPAC name is 2-[5-[cyclopropyl-[4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-1,3,4-oxadiazol-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[cyclopropyl-[4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-1,3,4-oxadiazol-2-yl]acetic acid
• PubChem CID: 71139561
• Molecular Formula: C27H25F3N4O5
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.18
• IUPAC Name: 2-[5-[cyclopropyl-[4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-1,3,4-oxadiazol-2-yl]acetic acid
• SMILES: O=C(O)Cc1nnc(N(C2CC2)C2c3ccccc3N(C(=O)c3ccc(OC(F)(F)F)cc3)C3CCCC32)o1
• InChI: InChI=1S/C27H25F3N4O5/c28-27(29,30)39-17-12-8-15(9-13-17)25(37)34-20-6-2-1-4-18(20)24(19-5-3-7-21(19)34)33(16-10-11-16)26-32-31-22(38-26)14-23(35)36/h1-2,4,6,8-9,12-13,16,19,21,24H,3,5,7,10-11,14H2,(H,35,36)
• InChIKey: MOYJGJUZFLEYTI-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 109.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[cyclopropyl-[4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-1,3,4-oxadiazol-2-yl]acetic acid?

The IUPAC name of 2-[5-[cyclopropyl-[4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-1,3,4-oxadiazol-2-yl]acetic acid (CID 71139561) is 2-[5-[cyclopropyl-[4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-1,3,4-oxadiazol-2-yl]acetic acid.

What is the SMILES notation for 2-[5-[cyclopropyl-[4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-1,3,4-oxadiazol-2-yl]acetic acid?

The canonical SMILES for 2-[5-[cyclopropyl-[4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-1,3,4-oxadiazol-2-yl]acetic acid is O=C(O)Cc1nnc(N(C2CC2)C2c3ccccc3N(C(=O)c3ccc(OC(F)(F)F)cc3)C3CCCC32)o1.

What is the InChIKey of 2-[5-[cyclopropyl-[4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-1,3,4-oxadiazol-2-yl]acetic acid?

The InChIKey is MOYJGJUZFLEYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O5/c28-27(29,30)39-17-12-8-15(9-13-17)25(37)34-20-6-2-1-4-18(20)24(19-5-3-7-21(19)34)33(16-10-11-16)26-32-31-22(38-26)14-23(35)36/h1-2,4,6,8-9,12-13,16,19,21,24H,3,5,7,10-11,14H2,(H,35,36).

What are the key properties of 2-[5-[cyclopropyl-[4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-1,3,4-oxadiazol-2-yl]acetic acid?

2-[5-[cyclopropyl-[4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-1,3,4-oxadiazol-2-yl]acetic acid has a molecular weight of 542.51 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[cyclopropyl-[4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-1,3,4-oxadiazol-2-yl]acetic acid is sourced from PubChem (CID 71139561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).