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-propan-2-ylacetamide

C19H26F3N3O4 — CID 100661814

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-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@H]2O1
InChIInChI=1S/C19H26F3N3O4/c1-10(2)25-16(26)6-12-5-14-18(28-12)17(27)15(29-14)9-24-8-11-7-23-4-3-13(11)19(20,21)22/h3-4,7,10,12,14-15,17-18,24,27H,5-6,8-9H2,1-2H3,(H,25,26)/t12-,14+,15+,17+,18-/m0/s1
InChIKeyBAZSAIQFFXVCBO-UUWMRLDISA-N
MW417.43 g/mol
LogP1.39
Rot. Bonds7

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-propan-2-ylacetamide

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-propan-2-ylacetamide (PubChem CID 100661814) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 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-propan-2-ylacetamide.

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-propan-2-ylacetamide
PubChem CID100661814
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
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-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@H]2O1
InChIInChI=1S/C19H26F3N3O4/c1-10(2)25-16(26)6-12-5-14-18(28-12)17(27)15(29-14)9-24-8-11-7-23-4-3-13(11)19(20,21)22/h3-4,7,10,12,14-15,17-18,24,27H,5-6,8-9H2,1-2H3,(H,25,26)/t12-,14+,15+,17+,18-/m0/s1
InChIKeyBAZSAIQFFXVCBO-UUWMRLDISA-N
XLogP1.39
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-propan-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-propan-2-ylacetamide?
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-propan-2-ylacetamide (CID 100661814) 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-propan-2-ylacetamide.
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-propan-2-ylacetamide?
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-propan-2-ylacetamide is CC(C)NC(=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-propan-2-ylacetamide?
The InChIKey is BAZSAIQFFXVCBO-UUWMRLDISA-N. The full InChI is InChI=1S/C19H26F3N3O4/c1-10(2)25-16(26)6-12-5-14-18(28-12)17(27)15(29-14)9-24-8-11-7-23-4-3-13(11)19(20,21)22/h3-4,7,10,12,14-15,17-18,24,27H,5-6,8-9H2,1-2H3,(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-propan-2-ylacetamide?
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-propan-2-ylacetamide has a molecular weight of 417.43 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-propan-2-ylacetamide is sourced from PubChem (CID 100661814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).