1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C22H26F3N3OS — CID 56522219

About 1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 56522219) has the molecular formula C22H26F3N3OS and a molecular weight of 437.53 g/mol. Its IUPAC name is 1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
• PubChem CID: 56522219
• Molecular Formula: C22H26F3N3OS
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.17
• IUPAC Name: 1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
• SMILES: O=C(NCCc1nc2c(s1)CCCC2)C1(C(F)(F)F)CCN(Cc2ccccc2)C1
• InChI: InChI=1S/C22H26F3N3OS/c23-22(24,25)21(11-13-28(15-21)14-16-6-2-1-3-7-16)20(29)26-12-10-19-27-17-8-4-5-9-18(17)30-19/h1-3,6-7H,4-5,8-15H2,(H,26,29)
• InChIKey: JFLAGRMDIPEHIO-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?

The IUPAC name of 1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 56522219) is 1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?

The canonical SMILES for 1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is O=C(NCCc1nc2c(s1)CCCC2)C1(C(F)(F)F)CCN(Cc2ccccc2)C1.

What is the InChIKey of 1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?

The InChIKey is JFLAGRMDIPEHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3OS/c23-22(24,25)21(11-13-28(15-21)14-16-6-2-1-3-7-16)20(29)26-12-10-19-27-17-8-4-5-9-18(17)30-19/h1-3,6-7H,4-5,8-15H2,(H,26,29).

What are the key properties of 1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?

1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 437.53 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 56522219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).