5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid

C39H47F6N3O4S — CID 177032872

About 5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid

5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid (PubChem CID 177032872) has the molecular formula C39H47F6N3O4S and a molecular weight of 767.88 g/mol. Its IUPAC name is 5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid
• PubChem CID: 177032872
• Molecular Formula: C39H47F6N3O4S
• Molecular Weight: 767.88 g/mol
• Exact Mass: 767.32
• IUPAC Name: 5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid
• SMILES: COc1cccc(CCN2CCCC3(CC3)C2)c1-c1cccc2c(C)cccc12.CSC(NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1)C(=O)O
• InChI: InChI=1S/C27H31NO.C12H16F6N2O3S/c1-20-7-3-10-23-22(20)9-5-11-24(23)26-21(8-4-12-25(26)29-2)13-18-28-17-6-14-27(19-28)15-16-27;1-24-7(8(21)22)19-9(23)10(12(16,17)18)2-4-20(5-3-10)6-11(13,14)15/h3-5,7-12H,6,13-19H2,1-2H3;7H,2-6H2,1H3,(H,19,23)(H,21,22)
• InChIKey: RHAJFIGSMMVVBX-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.88
LogP ≤ 5	8.33
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 5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid?

The IUPAC name of 5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid (CID 177032872) is 5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid.

What is the SMILES notation for 5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid?

The canonical SMILES for 5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid is COc1cccc(CCN2CCCC3(CC3)C2)c1-c1cccc2c(C)cccc12.CSC(NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1)C(=O)O.

What is the InChIKey of 5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid?

The InChIKey is RHAJFIGSMMVVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO.C12H16F6N2O3S/c1-20-7-3-10-23-22(20)9-5-11-24(23)26-21(8-4-12-25(26)29-2)13-18-28-17-6-14-27(19-28)15-16-27;1-24-7(8(21)22)19-9(23)10(12(16,17)18)2-4-20(5-3-10)6-11(13,14)15/h3-5,7-12H,6,13-19H2,1-2H3;7H,2-6H2,1H3,(H,19,23)(H,21,22).

What are the key properties of 5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid?

5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid has a molecular weight of 767.88 g/mol, XLogP of 8.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-methoxy-2-(5-methylnaphthalen-1-yl)phenyl]ethyl]-5-azaspiro[2.5]octane;2-methylsulfanyl-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 177032872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).