2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide

C20H30F2N4O4 — CID 100664605

IUPAC2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
SMILESCn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3CCC(F)(F)CC3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C20H30F2N4O4/c1-26-7-6-23-16(26)11-25-17(27)9-13-8-14-19(29-13)18(28)15(30-14)10-24-12-2-4-20(21,22)5-3-12/h6-7,12-15,18-19,24,28H,2-5,8-11H2,1H3,(H,25,27)/t13-,14+,15+,18+,19-/m0/s1
InChIKeyNJRLPVWYNTYVGX-HIBCTMLNSA-N
MW428.48 g/mol
LogP0.88
Rot. Bonds7

About 2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide

2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide (PubChem CID 100664605) has the molecular formula C20H30F2N4O4 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
PubChem CID100664605
Molecular FormulaC20H30F2N4O4
Molecular Weight428.48 g/mol
Exact Mass428.22
IUPAC Name2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
SMILESCn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3CCC(F)(F)CC3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C20H30F2N4O4/c1-26-7-6-23-16(26)11-25-17(27)9-13-8-14-19(29-13)18(28)15(30-14)10-24-12-2-4-20(21,22)5-3-12/h6-7,12-15,18-19,24,28H,2-5,8-11H2,1H3,(H,25,27)/t13-,14+,15+,18+,19-/m0/s1
InChIKeyNJRLPVWYNTYVGX-HIBCTMLNSA-N
XLogP0.88
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide (CID 100664605) is 2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide is Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3CCC(F)(F)CC3)[C@@H](O)[C@H]2O1.
What is the InChIKey of 2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide?
The InChIKey is NJRLPVWYNTYVGX-HIBCTMLNSA-N. The full InChI is InChI=1S/C20H30F2N4O4/c1-26-7-6-23-16(26)11-25-17(27)9-13-8-14-19(29-13)18(28)15(30-14)10-24-12-2-4-20(21,22)5-3-12/h6-7,12-15,18-19,24,28H,2-5,8-11H2,1H3,(H,25,27)/t13-,14+,15+,18+,19-/m0/s1.
What are the key properties of 2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide?
2-[(2S,3aR,5R,6R,6aR)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide has a molecular weight of 428.48 g/mol, XLogP of 0.88, 7 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)-5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 100664605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).