[(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] N-phenylcarbamate

C28H31F4N3O2S — CID 175820764

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] N-phenylcarbamate

[(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] N-phenylcarbamate (PubChem CID 175820764) has the molecular formula C28H31F4N3O2S and a molecular weight of 549.63 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] N-phenylcarbamate.

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] N-phenylcarbamate
• PubChem CID: 175820764
• Molecular Formula: C28H31F4N3O2S
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.21
• 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] N-phenylcarbamate
• SMILES: Cc1ccc(C(C)(C)N2CC[C@@](CCc3ccc(F)s3)([C@@H](OC(=O)Nc3ccccc3)C(F)(F)F)C2)cn1
• InChI: InChI=1S/C28H31F4N3O2S/c1-19-9-10-20(17-33-19)26(2,3)35-16-15-27(18-35,14-13-22-11-12-23(29)38-22)24(28(30,31)32)37-25(36)34-21-7-5-4-6-8-21/h4-12,17,24H,13-16,18H2,1-3H3,(H,34,36)/t24-,27-/m1/s1
• InChIKey: DHTBGOFGAULBKY-SHQCIBLASA-N
• XLogP: 7.33
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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] N-phenylcarbamate?

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] N-phenylcarbamate (CID 175820764) 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] N-phenylcarbamate.

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] N-phenylcarbamate?

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] N-phenylcarbamate is Cc1ccc(C(C)(C)N2CC[C@@](CCc3ccc(F)s3)([C@@H](OC(=O)Nc3ccccc3)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] N-phenylcarbamate?

The InChIKey is DHTBGOFGAULBKY-SHQCIBLASA-N. The full InChI is InChI=1S/C28H31F4N3O2S/c1-19-9-10-20(17-33-19)26(2,3)35-16-15-27(18-35,14-13-22-11-12-23(29)38-22)24(28(30,31)32)37-25(36)34-21-7-5-4-6-8-21/h4-12,17,24H,13-16,18H2,1-3H3,(H,34,36)/t24-,27-/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] N-phenylcarbamate?

[(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] N-phenylcarbamate has a molecular weight of 549.63 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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] N-phenylcarbamate is sourced from PubChem (CID 175820764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).