ethyl 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate

C38H37F9N2O4 — CID 86626915

About ethyl 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate

ethyl 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate (PubChem CID 86626915) has the molecular formula C38H37F9N2O4 and a molecular weight of 756.71 g/mol. Its IUPAC name is ethyl 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate
• PubChem CID: 86626915
• Molecular Formula: C38H37F9N2O4
• Molecular Weight: 756.71 g/mol
• Exact Mass: 756.26
• IUPAC Name: ethyl 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate
• SMILES: CCOC(=O)CCCOc1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2-c2cc(C(C)C)ccc2OC)nc1
• InChI: InChI=1S/C38H37F9N2O4/c1-5-52-35(50)7-6-14-53-30-10-13-34(48-20-30)49(21-24-15-28(37(42,43)44)19-29(16-24)38(45,46)47)22-26-17-27(36(39,40)41)9-11-31(26)32-18-25(23(2)3)8-12-33(32)51-4/h8-13,15-20,23H,5-7,14,21-22H2,1-4H3
• InChIKey: RNGDIPNVKFMIPC-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.71
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate?

The IUPAC name of ethyl 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate (CID 86626915) is ethyl 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate.

What is the SMILES notation for ethyl 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate?

The canonical SMILES for ethyl 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate is CCOC(=O)CCCOc1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2-c2cc(C(C)C)ccc2OC)nc1.

What is the InChIKey of ethyl 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate?

The InChIKey is RNGDIPNVKFMIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F9N2O4/c1-5-52-35(50)7-6-14-53-30-10-13-34(48-20-30)49(21-24-15-28(37(42,43)44)19-29(16-24)38(45,46)47)22-26-17-27(36(39,40)41)9-11-31(26)32-18-25(23(2)3)8-12-33(32)51-4/h8-13,15-20,23H,5-7,14,21-22H2,1-4H3.

What are the key properties of ethyl 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate?

ethyl 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate has a molecular weight of 756.71 g/mol, XLogP of 10.87, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoate is sourced from PubChem (CID 86626915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).