(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid

C31H30F7N3O3 — CID 87242737

About (2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid

(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 87242737) has the molecular formula C31H30F7N3O3 and a molecular weight of 625.59 g/mol. Its IUPAC name is (2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid
• PubChem CID: 87242737
• Molecular Formula: C31H30F7N3O3
• Molecular Weight: 625.59 g/mol
• Exact Mass: 625.22
• IUPAC Name: (2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid
• SMILES: Cc1cc(F)ccc1-c1cc([C@H]2CC[C@H](C(=O)O)N2C)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H30F7N3O3/c1-16-10-20(32)6-7-21(16)22-14-23(24-8-9-25(27(42)43)40(24)4)39-15-26(22)41(5)28(44)29(2,3)17-11-18(30(33,34)35)13-19(12-17)31(36,37)38/h6-7,10-15,24-25H,8-9H2,1-5H3,(H,42,43)/t24-,25-/m1/s1
• InChIKey: VEXBUNVUOOONQL-JWQCQUIFSA-N
• XLogP: 7.39
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.59
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid (CID 87242737) is (2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid is Cc1cc(F)ccc1-c1cc([C@H]2CC[C@H](C(=O)O)N2C)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid?

The InChIKey is VEXBUNVUOOONQL-JWQCQUIFSA-N. The full InChI is InChI=1S/C31H30F7N3O3/c1-16-10-20(32)6-7-21(16)22-14-23(24-8-9-25(27(42)43)40(24)4)39-15-26(22)41(5)28(44)29(2,3)17-11-18(30(33,34)35)13-19(12-17)31(36,37)38/h6-7,10-15,24-25H,8-9H2,1-5H3,(H,42,43)/t24-,25-/m1/s1.

What are the key properties of (2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid?

(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 625.59 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87242737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).