(3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H25F6N3O6 — CID 127023553

About (3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023553) has the molecular formula C20H25F6N3O6 and a molecular weight of 517.42 g/mol. Its IUPAC name is (3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023553
• Molecular Formula: C20H25F6N3O6
• Molecular Weight: 517.42 g/mol
• Exact Mass: 517.16
• IUPAC Name: (3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccccn2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H23N3O2.2C2HF3O2/c1-18(2)16(20)15-7-6-13-14(21-15)8-10-19(13)11-12-5-3-4-9-17-12;2*3-2(4,5)1(6)7/h3-5,9,13-15H,6-8,10-11H2,1-2H3;2*(H,6,7)/t13-,14-,15-;;/m1../s1
• InChIKey: LTXZIZMZCHQMLJ-CRCLDWEMSA-N
• XLogP: 2.56
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 127023553) is (3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccccn2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LTXZIZMZCHQMLJ-CRCLDWEMSA-N. The full InChI is InChI=1S/C16H23N3O2.2C2HF3O2/c1-18(2)16(20)15-7-6-13-14(21-15)8-10-19(13)11-12-5-3-4-9-17-12;2*3-2(4,5)1(6)7/h3-5,9,13-15H,6-8,10-11H2,1-2H3;2*(H,6,7)/t13-,14-,15-;;/m1../s1.

What are the key properties of (3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 517.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).