ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

C33H33Cl2F2N3O4 — CID 171036358

About ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (PubChem CID 171036358) has the molecular formula C33H33Cl2F2N3O4 and a molecular weight of 644.55 g/mol. Its IUPAC name is ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 171036358
• Molecular Formula: C33H33Cl2F2N3O4
• Molecular Weight: 644.55 g/mol
• Exact Mass: 643.18
• IUPAC Name: ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C2NC(CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)c(OC)c1
• InChI: InChI=1S/C33H33Cl2F2N3O4/c1-6-44-31(42)18-10-13-24(25(14-18)43-5)39-30(41)29-27(20-8-7-9-22(35)28(20)37)33(17-38,26(40-29)16-32(2,3)4)21-12-11-19(34)15-23(21)36/h7-15,26-27,29,40H,6,16H2,1-5H3,(H,39,41)/t26?,27?,29?,33-/m0/s1
• InChIKey: GNEFOOCNHDJNCX-DQSLGNTBSA-N
• XLogP: 7.42
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.55
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The IUPAC name of ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (CID 171036358) is ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

What is the SMILES notation for ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The canonical SMILES for ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is CCOC(=O)c1ccc(NC(=O)C2NC(CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)c(OC)c1.

What is the InChIKey of ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The InChIKey is GNEFOOCNHDJNCX-DQSLGNTBSA-N. The full InChI is InChI=1S/C33H33Cl2F2N3O4/c1-6-44-31(42)18-10-13-24(25(14-18)43-5)39-30(41)29-27(20-8-7-9-22(35)28(20)37)33(17-38,26(40-29)16-32(2,3)4)21-12-11-19(34)15-23(21)36/h7-15,26-27,29,40H,6,16H2,1-5H3,(H,39,41)/t26?,27?,29?,33-/m0/s1.

What are the key properties of ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 644.55 g/mol, XLogP of 7.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 171036358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).