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

C29H36F3N3O3 — CID 140858880

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

(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858880) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140858880
• Molecular Formula: C29H36F3N3O3
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.27
• IUPAC Name: (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: Cc1cc(C(F)(F)F)cc(N[C@@H]2[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)C3CCCCC3)[C@@H]2c2ccccc2)n1
• InChI: InChI=1S/C29H36F3N3O3/c1-17-15-20(29(30,31)32)16-21(33-17)34-23-22(28(2,3)4)25(27(37)38)35(24(23)18-11-7-5-8-12-18)26(36)19-13-9-6-10-14-19/h5,7-8,11-12,15-16,19,22-25H,6,9-10,13-14H2,1-4H3,(H,33,34)(H,37,38)/t22-,23-,24-,25-/m1/s1
• InChIKey: HMJVPJZCNAJZAH-ZGFBMJKBSA-N
• XLogP: 6.47
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140858880) is (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylic acid is Cc1cc(C(F)(F)F)cc(N[C@@H]2[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)C3CCCCC3)[C@@H]2c2ccccc2)n1.

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

The InChIKey is HMJVPJZCNAJZAH-ZGFBMJKBSA-N. The full InChI is InChI=1S/C29H36F3N3O3/c1-17-15-20(29(30,31)32)16-21(33-17)34-23-22(28(2,3)4)25(27(37)38)35(24(23)18-11-7-5-8-12-18)26(36)19-13-9-6-10-14-19/h5,7-8,11-12,15-16,19,22-25H,6,9-10,13-14H2,1-4H3,(H,33,34)(H,37,38)/t22-,23-,24-,25-/m1/s1.

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

(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 531.62 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).