[(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid

C22H27F4N3O2S — CID 175820881

About [(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid

[(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid (PubChem CID 175820881) has the molecular formula C22H27F4N3O2S and a molecular weight of 473.54 g/mol. Its IUPAC name is [(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid
• PubChem CID: 175820881
• Molecular Formula: C22H27F4N3O2S
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.18
• IUPAC Name: [(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid
• SMILES: Cc1ccc(C(C)(C)N2CC[C@@](CCc3ccc(F)s3)([C@@H](NC(=O)O)C(F)(F)F)C2)cn1
• InChI: InChI=1S/C22H27F4N3O2S/c1-14-4-5-15(12-27-14)20(2,3)29-11-10-21(13-29,9-8-16-6-7-17(23)32-16)18(22(24,25)26)28-19(30)31/h4-7,12,18,28H,8-11,13H2,1-3H3,(H,30,31)/t18-,21-/m1/s1
• InChIKey: CVZHEKFYUBYKAM-WIYYLYMNSA-N
• XLogP: 5.35
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid?

The IUPAC name of [(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid (CID 175820881) is [(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid.

What is the SMILES notation for [(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid?

The canonical SMILES for [(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid is Cc1ccc(C(C)(C)N2CC[C@@](CCc3ccc(F)s3)([C@@H](NC(=O)O)C(F)(F)F)C2)cn1.

What is the InChIKey of [(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid?

The InChIKey is CVZHEKFYUBYKAM-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H27F4N3O2S/c1-14-4-5-15(12-27-14)20(2,3)29-11-10-21(13-29,9-8-16-6-7-17(23)32-16)18(22(24,25)26)28-19(30)31/h4-7,12,18,28H,8-11,13H2,1-3H3,(H,30,31)/t18-,21-/m1/s1.

What are the key properties of [(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid?

[(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid has a molecular weight of 473.54 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2,2,2-trifluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]carbamic acid is sourced from PubChem (CID 175820881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).