(1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2,2-difluoro-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(6-fluoronaphthalen-2-yl)butanamide;2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanoic acid;methane

C61H74F8N4O9 — CID 159978731

About (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2,2-difluoro-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(6-fluoronaphthalen-2-yl)butanamide;2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanoic acid;methane

(1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2,2-difluoro-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(6-fluoronaphthalen-2-yl)butanamide;2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanoic acid;methane (PubChem CID 159978731) has the molecular formula C61H74F8N4O9 and a molecular weight of 1159.27 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2,2-difluoro-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(6-fluoronaphthalen-2-yl)butanamide;2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanoic acid;methane.

Molecular Properties

• Compound Name: (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2,2-difluoro-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(6-fluoronaphthalen-2-yl)butanamide;2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanoic acid;methane
• PubChem CID: 159978731
• Molecular Formula: C61H74F8N4O9
• Molecular Weight: 1159.27 g/mol
• Exact Mass: 1158.53
• IUPAC Name: (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2,2-difluoro-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(6-fluoronaphthalen-2-yl)butanamide;2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanoic acid;methane
• SMILES: C.C.C.N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2.O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)C(F)(F)CCc1ccc2cc(F)ccc2c1.O=C(O)C(F)(F)CCc1ccc2cc(F)ccc2c1
• InChI: InChI=1S/C29H30F4N2O4.C15H21FN2O3.C14H11F3O2.3CH4/c30-22-6-5-19-13-18(3-4-20(19)14-22)7-8-29(32,33)28(37)34-24(17-35-9-1-2-10-35)26(36)21-15-23(31)27-25(16-21)38-11-12-39-27;16-11-7-10(8-13-15(11)21-6-5-20-13)14(19)12(17)9-18-3-1-2-4-18;15-12-4-3-10-7-9(1-2-11(10)8-12)5-6-14(16,17)13(18)19;;;/h3-6,13-16,24,26,36H,1-2,7-12,17H2,(H,34,37);7-8,12,14,19H,1-6,9,17H2;1-4,7-8H,5-6H2,(H,18,19);3*1H4/t24-,26-;12-,14-;;;;/m11..../s1
• InChIKey: OFMKESVXUOBIPX-YJWFBCTQSA-N
• XLogP: 11.36
• TPSA: 176.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.27
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2,2-difluoro-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(6-fluoronaphthalen-2-yl)butanamide;2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanoic acid;methane?

The IUPAC name of (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2,2-difluoro-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(6-fluoronaphthalen-2-yl)butanamide;2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanoic acid;methane (CID 159978731) is (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2,2-difluoro-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(6-fluoronaphthalen-2-yl)butanamide;2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanoic acid;methane.

What is the SMILES notation for (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2,2-difluoro-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(6-fluoronaphthalen-2-yl)butanamide;2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanoic acid;methane?

The canonical SMILES for (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2,2-difluoro-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(6-fluoronaphthalen-2-yl)butanamide;2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanoic acid;methane is C.C.C.N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2.O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)C(F)(F)CCc1ccc2cc(F)ccc2c1.O=C(O)C(F)(F)CCc1ccc2cc(F)ccc2c1.

What is the InChIKey of (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2,2-difluoro-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(6-fluoronaphthalen-2-yl)butanamide;2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanoic acid;methane?

The InChIKey is OFMKESVXUOBIPX-YJWFBCTQSA-N. The full InChI is InChI=1S/C29H30F4N2O4.C15H21FN2O3.C14H11F3O2.3CH4/c30-22-6-5-19-13-18(3-4-20(19)14-22)7-8-29(32,33)28(37)34-24(17-35-9-1-2-10-35)26(36)21-15-23(31)27-25(16-21)38-11-12-39-27;16-11-7-10(8-13-15(11)21-6-5-20-13)14(19)12(17)9-18-3-1-2-4-18;15-12-4-3-10-7-9(1-2-11(10)8-12)5-6-14(16,17)13(18)19;;;/h3-6,13-16,24,26,36H,1-2,7-12,17H2,(H,34,37);7-8,12,14,19H,1-6,9,17H2;1-4,7-8H,5-6H2,(H,18,19);3*1H4/t24-,26-;12-,14-;;;;/m11..../s1.

What are the key properties of (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2,2-difluoro-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(6-fluoronaphthalen-2-yl)butanamide;2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanoic acid;methane?

(1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2,2-difluoro-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(6-fluoronaphthalen-2-yl)butanamide;2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanoic acid;methane has a molecular weight of 1159.27 g/mol, XLogP of 11.36, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2,2-difluoro-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(6-fluoronaphthalen-2-yl)butanamide;2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanoic acid;methane is sourced from PubChem (CID 159978731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).