(2S)-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

C26H25F3N2O2S — CID 11752107

About (2S)-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 11752107) has the molecular formula C26H25F3N2O2S and a molecular weight of 486.56 g/mol. Its IUPAC name is (2S)-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 11752107
• Molecular Formula: C26H25F3N2O2S
• Molecular Weight: 486.56 g/mol
• Exact Mass: 486.16
• IUPAC Name: (2S)-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCC[C@H]3C(=O)O)c2)cc1C(F)(F)F
• InChI: InChI=1S/C26H25F3N2O2S/c1-16(2)19-6-3-4-8-22(19)34-23-10-9-17(14-20(23)26(27,28)29)18-11-12-30-24(15-18)31-13-5-7-21(31)25(32)33/h3-4,6,8-12,14-16,21H,5,7,13H2,1-2H3,(H,32,33)/t21-/m0/s1
• InChIKey: WMECQBYXSNEKHN-NRFANRHFSA-N
• XLogP: 7.10
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.56
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 11752107) is (2S)-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCC[C@H]3C(=O)O)c2)cc1C(F)(F)F.

What is the InChIKey of (2S)-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?

The InChIKey is WMECQBYXSNEKHN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25F3N2O2S/c1-16(2)19-6-3-4-8-22(19)34-23-10-9-17(14-20(23)26(27,28)29)18-11-12-30-24(15-18)31-13-5-7-21(31)25(32)33/h3-4,6,8-12,14-16,21H,5,7,13H2,1-2H3,(H,32,33)/t21-/m0/s1.

What are the key properties of (2S)-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 486.56 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11752107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).