2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide

C19H26F3N3O5 — CID 100662776

IUPAC2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@H]2O1
InChIInChI=1S/C19H26F3N3O5/c1-28-5-4-25-16(26)7-12-6-14-18(29-12)17(27)15(30-14)10-24-9-11-8-23-3-2-13(11)19(20,21)22/h2-3,8,12,14-15,17-18,24,27H,4-7,9-10H2,1H3,(H,25,26)/t12-,14+,15+,17+,18-/m0/s1
InChIKeyRMIGXOGQXYETRC-UUWMRLDISA-N
MW433.43 g/mol
LogP0.63
Rot. Bonds9

About 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide

2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 100662776) has the molecular formula C19H26F3N3O5 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID100662776
Molecular FormulaC19H26F3N3O5
Molecular Weight433.43 g/mol
Exact Mass433.18
IUPAC Name2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@H]2O1
InChIInChI=1S/C19H26F3N3O5/c1-28-5-4-25-16(26)7-12-6-14-18(29-12)17(27)15(30-14)10-24-9-11-8-23-3-2-13(11)19(20,21)22/h2-3,8,12,14-15,17-18,24,27H,4-7,9-10H2,1H3,(H,25,26)/t12-,14+,15+,17+,18-/m0/s1
InChIKeyRMIGXOGQXYETRC-UUWMRLDISA-N
XLogP0.63
TPSA101.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide (CID 100662776) is 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@H]2O1.
What is the InChIKey of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is RMIGXOGQXYETRC-UUWMRLDISA-N. The full InChI is InChI=1S/C19H26F3N3O5/c1-28-5-4-25-16(26)7-12-6-14-18(29-12)17(27)15(30-14)10-24-9-11-8-23-3-2-13(11)19(20,21)22/h2-3,8,12,14-15,17-18,24,27H,4-7,9-10H2,1H3,(H,25,26)/t12-,14+,15+,17+,18-/m0/s1.
What are the key properties of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 433.43 g/mol, XLogP of 0.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[4-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 100662776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).