1-chloro-3-fluorobenzene;methanol;1-[3-methyl-3-(methylaminomethoxy)butoxy]carbonyloxyethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

C42H54Cl2F2N4O9 — CID 144855010

About 1-chloro-3-fluorobenzene;methanol;1-[3-methyl-3-(methylaminomethoxy)butoxy]carbonyloxyethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

1-chloro-3-fluorobenzene;methanol;1-[3-methyl-3-(methylaminomethoxy)butoxy]carbonyloxyethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (PubChem CID 144855010) has the molecular formula C42H54Cl2F2N4O9 and a molecular weight of 867.81 g/mol. Its IUPAC name is 1-chloro-3-fluorobenzene;methanol;1-[3-methyl-3-(methylaminomethoxy)butoxy]carbonyloxyethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: 1-chloro-3-fluorobenzene;methanol;1-[3-methyl-3-(methylaminomethoxy)butoxy]carbonyloxyethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 144855010
• Molecular Formula: C42H54Cl2F2N4O9
• Molecular Weight: 867.81 g/mol
• Exact Mass: 866.32
• IUPAC Name: 1-chloro-3-fluorobenzene;methanol;1-[3-methyl-3-(methylaminomethoxy)butoxy]carbonyloxyethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• SMILES: CNCOC(C)(C)CCOC(=O)OC(C)OC(=O)c1ccc(NC(=O)[C@@H]2NC(CC(C)(C)C)C(C#N)C2c2cccc(Cl)c2F)c(OC)c1.CO.Fc1cccc(Cl)c1
• InChI: InChI=1S/C35H46ClFN4O8.C6H4ClF.CH4O/c1-20(49-33(44)46-15-14-35(5,6)47-19-39-7)48-32(43)21-12-13-25(27(16-21)45-8)41-31(42)30-28(22-10-9-11-24(36)29(22)37)23(18-38)26(40-30)17-34(2,3)4;7-5-2-1-3-6(8)4-5;1-2/h9-13,16,20,23,26,28,30,39-40H,14-15,17,19H2,1-8H3,(H,41,42);1-4H;2H,1H3/t20?,23?,26?,28?,30-;;/m1../s1
• InChIKey: DSPDXSJBKNPPJY-FDLJQMTMSA-N
• XLogP: 8.23
• TPSA: 177.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.81
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 1-chloro-3-fluorobenzene;methanol;1-[3-methyl-3-(methylaminomethoxy)butoxy]carbonyloxyethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The IUPAC name of 1-chloro-3-fluorobenzene;methanol;1-[3-methyl-3-(methylaminomethoxy)butoxy]carbonyloxyethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (CID 144855010) is 1-chloro-3-fluorobenzene;methanol;1-[3-methyl-3-(methylaminomethoxy)butoxy]carbonyloxyethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

What is the SMILES notation for 1-chloro-3-fluorobenzene;methanol;1-[3-methyl-3-(methylaminomethoxy)butoxy]carbonyloxyethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The canonical SMILES for 1-chloro-3-fluorobenzene;methanol;1-[3-methyl-3-(methylaminomethoxy)butoxy]carbonyloxyethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is CNCOC(C)(C)CCOC(=O)OC(C)OC(=O)c1ccc(NC(=O)[C@@H]2NC(CC(C)(C)C)C(C#N)C2c2cccc(Cl)c2F)c(OC)c1.CO.Fc1cccc(Cl)c1.

What is the InChIKey of 1-chloro-3-fluorobenzene;methanol;1-[3-methyl-3-(methylaminomethoxy)butoxy]carbonyloxyethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The InChIKey is DSPDXSJBKNPPJY-FDLJQMTMSA-N. The full InChI is InChI=1S/C35H46ClFN4O8.C6H4ClF.CH4O/c1-20(49-33(44)46-15-14-35(5,6)47-19-39-7)48-32(43)21-12-13-25(27(16-21)45-8)41-31(42)30-28(22-10-9-11-24(36)29(22)37)23(18-38)26(40-30)17-34(2,3)4;7-5-2-1-3-6(8)4-5;1-2/h9-13,16,20,23,26,28,30,39-40H,14-15,17,19H2,1-8H3,(H,41,42);1-4H;2H,1H3/t20?,23?,26?,28?,30-;;/m1../s1.

What are the key properties of 1-chloro-3-fluorobenzene;methanol;1-[3-methyl-3-(methylaminomethoxy)butoxy]carbonyloxyethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

1-chloro-3-fluorobenzene;methanol;1-[3-methyl-3-(methylaminomethoxy)butoxy]carbonyloxyethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 867.81 g/mol, XLogP of 8.23, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-fluorobenzene;methanol;1-[3-methyl-3-(methylaminomethoxy)butoxy]carbonyloxyethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 144855010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).