ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate

C31H40F3N3O3 — CID 140858241

About ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate

ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate (PubChem CID 140858241) has the molecular formula C31H40F3N3O3 and a molecular weight of 559.67 g/mol. Its IUPAC name is ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate
• PubChem CID: 140858241
• Molecular Formula: C31H40F3N3O3
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.30
• IUPAC Name: ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@H](C(C)(C)C)[C@@H](Nc2cc(C(F)(F)F)cc(C)n2)[C@@H](c2ccccc2)N1C(=O)C1CCCCC1
• InChI: InChI=1S/C31H40F3N3O3/c1-6-40-29(39)27-24(30(3,4)5)25(36-23-18-22(31(32,33)34)17-19(2)35-23)26(20-13-9-7-10-14-20)37(27)28(38)21-15-11-8-12-16-21/h7,9-10,13-14,17-18,21,24-27H,6,8,11-12,15-16H2,1-5H3,(H,35,36)/t24-,25-,26-,27-/m1/s1
• InChIKey: DTUYBLIZNUYQAH-FPCALVHFSA-N
• XLogP: 6.95
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate (CID 140858241) is ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@H]1[C@H](C(C)(C)C)[C@@H](Nc2cc(C(F)(F)F)cc(C)n2)[C@@H](c2ccccc2)N1C(=O)C1CCCCC1.

What is the InChIKey of ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate?

The InChIKey is DTUYBLIZNUYQAH-FPCALVHFSA-N. The full InChI is InChI=1S/C31H40F3N3O3/c1-6-40-29(39)27-24(30(3,4)5)25(36-23-18-22(31(32,33)34)17-19(2)35-23)26(20-13-9-7-10-14-20)37(27)28(38)21-15-11-8-12-16-21/h7,9-10,13-14,17-18,21,24-27H,6,8,11-12,15-16H2,1-5H3,(H,35,36)/t24-,25-,26-,27-/m1/s1.

What are the key properties of ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate?

ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 140858241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).