N-[2-[(3aS,7aR)-5-[(4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C20H29F3N2O5S — CID 155847423

About N-[2-[(3aS,7aR)-5-[(4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[2-[(3aS,7aR)-5-[(4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155847423) has the molecular formula C20H29F3N2O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[2-[(3aS,7aR)-5-[(4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[(3aS,7aR)-5-[(4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155847423
• Molecular Formula: C20H29F3N2O5S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.17
• IUPAC Name: N-[2-[(3aS,7aR)-5-[(4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CN2CC[C@H]3OCC[C@@]3(CCNS(C)(=O)=O)C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N2O3S.C2HF3O2/c1-15-3-5-16(6-4-15)13-20-11-7-17-18(14-20,9-12-23-17)8-10-19-24(2,21)22;3-2(4,5)1(6)7/h3-6,17,19H,7-14H2,1-2H3;(H,6,7)/t17-,18+;/m1./s1
• InChIKey: BTHWYGOGZVSXNS-URBRKQAFSA-N
• XLogP: 2.55
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,7aR)-5-[(4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[(3aS,7aR)-5-[(4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155847423) is N-[2-[(3aS,7aR)-5-[(4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[(3aS,7aR)-5-[(4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[(3aS,7aR)-5-[(4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CC[C@H]3OCC[C@@]3(CCNS(C)(=O)=O)C2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[(3aS,7aR)-5-[(4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is BTHWYGOGZVSXNS-URBRKQAFSA-N. The full InChI is InChI=1S/C18H28N2O3S.C2HF3O2/c1-15-3-5-16(6-4-15)13-20-11-7-17-18(14-20,9-12-23-17)8-10-19-24(2,21)22;3-2(4,5)1(6)7/h3-6,17,19H,7-14H2,1-2H3;(H,6,7)/t17-,18+;/m1./s1.

What are the key properties of N-[2-[(3aS,7aR)-5-[(4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

N-[2-[(3aS,7aR)-5-[(4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 466.52 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3aS,7aR)-5-[(4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).