(1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C20H19F3N2S — CID 93323527

About (1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93323527) has the molecular formula C20H19F3N2S and a molecular weight of 376.45 g/mol. Its IUPAC name is (1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

• Compound Name: (1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
• PubChem CID: 93323527
• Molecular Formula: C20H19F3N2S
• Molecular Weight: 376.45 g/mol
• Exact Mass: 376.12
• IUPAC Name: (1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
• SMILES: FC(F)(F)c1cccc([C@@H]2c3cccn3CCCN2Cc2ccsc2)c1
• InChI: InChI=1S/C20H19F3N2S/c21-20(22,23)17-5-1-4-16(12-17)19-18-6-2-8-24(18)9-3-10-25(19)13-15-7-11-26-14-15/h1-2,4-8,11-12,14,19H,3,9-10,13H2/t19-/m1/s1
• InChIKey: XSIYSFIHKIHRSE-LJQANCHMSA-N
• XLogP: 5.56
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.45
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

The IUPAC name of (1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93323527) is (1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

What is the SMILES notation for (1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

The canonical SMILES for (1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is FC(F)(F)c1cccc([C@@H]2c3cccn3CCCN2Cc2ccsc2)c1.

What is the InChIKey of (1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

The InChIKey is XSIYSFIHKIHRSE-LJQANCHMSA-N. The full InChI is InChI=1S/C20H19F3N2S/c21-20(22,23)17-5-1-4-16(12-17)19-18-6-2-8-24(18)9-3-10-25(19)13-15-7-11-26-14-15/h1-2,4-8,11-12,14,19H,3,9-10,13H2/t19-/m1/s1.

What are the key properties of (1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

(1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 376.45 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93323527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).