(3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

C19H23F3N4O2 — CID 86708901

About (3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

(3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (PubChem CID 86708901) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is (3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: (3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
• PubChem CID: 86708901
• Molecular Formula: C19H23F3N4O2
• Molecular Weight: 396.41 g/mol
• Exact Mass: 396.18
• IUPAC Name: (3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
• SMILES: NC(=O)N1C[C@@H]2C[C@@H](N)C[C@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1
• InChI: InChI=1S/C19H23F3N4O2/c20-19(21,22)13-2-1-11-3-4-25(8-12(11)5-13)16(27)18-7-15(23)6-14(18)9-26(10-18)17(24)28/h1-2,5,14-15H,3-4,6-10,23H2,(H2,24,28)/t14-,15+,18-/m0/s1
• InChIKey: PJOBIMFIPFRJJF-DAYGRLMNSA-N
• XLogP: 1.71
• TPSA: 92.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.41
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?

The IUPAC name of (3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (CID 86708901) is (3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.

What is the SMILES notation for (3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?

The canonical SMILES for (3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is NC(=O)N1C[C@@H]2C[C@@H](N)C[C@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.

What is the InChIKey of (3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?

The InChIKey is PJOBIMFIPFRJJF-DAYGRLMNSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c20-19(21,22)13-2-1-11-3-4-25(8-12(11)5-13)16(27)18-7-15(23)6-14(18)9-26(10-18)17(24)28/h1-2,5,14-15H,3-4,6-10,23H2,(H2,24,28)/t14-,15+,18-/m0/s1.

What are the key properties of (3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?

(3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 396.41 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,6aR)-5-amino-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 86708901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).