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

C38H37F9N4O4 — CID 86626871

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

ethyl 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]amino]butanoate (PubChem CID 86626871) has the molecular formula C38H37F9N4O4 and a molecular weight of 784.72 g/mol. Its IUPAC name is ethyl 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]amino]butanoate
• PubChem CID: 86626871
• Molecular Formula: C38H37F9N4O4
• Molecular Weight: 784.72 g/mol
• Exact Mass: 784.27
• IUPAC Name: ethyl 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]amino]butanoate
• SMILES: CCOC(=O)CCCNC(=O)c1cnc(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/C38H37F9N4O4/c1-5-55-33(52)7-6-12-48-34(53)26-18-49-35(50-19-26)51(20-23-13-28(37(42,43)44)17-29(14-23)38(45,46)47)21-25-15-27(36(39,40)41)9-10-30(25)31-16-24(22(2)3)8-11-32(31)54-4/h8-11,13-19,22H,5-7,12,20-21H2,1-4H3,(H,48,53)
• InChIKey: QHWDZTAWEZFCBD-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.72
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]amino]butanoate (CID 86626871) is ethyl 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]amino]butanoate.

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

The canonical SMILES for ethyl 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)c1cnc(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-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]amino]butanoate?

The InChIKey is QHWDZTAWEZFCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F9N4O4/c1-5-55-33(52)7-6-12-48-34(53)26-18-49-35(50-19-26)51(20-23-13-28(37(42,43)44)17-29(14-23)38(45,46)47)21-25-15-27(36(39,40)41)9-10-30(25)31-16-24(22(2)3)8-11-32(31)54-4/h8-11,13-19,22H,5-7,12,20-21H2,1-4H3,(H,48,53).

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

ethyl 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]amino]butanoate has a molecular weight of 784.72 g/mol, XLogP of 9.61, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carbonyl]amino]butanoate is sourced from PubChem (CID 86626871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).