(1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroacetic acid;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-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]acetamide;methane

C55H70Cl2F6N4O9 — CID 158281616

About (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroacetic acid;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-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]acetamide;methane

(1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroacetic acid;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-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]acetamide;methane (PubChem CID 158281616) has the molecular formula C55H70Cl2F6N4O9 and a molecular weight of 1116.08 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-(5-chloro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroacetic acid;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-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]acetamide;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-(5-chloro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroacetic acid;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-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]acetamide;methane
• PubChem CID: 158281616
• Molecular Formula: C55H70Cl2F6N4O9
• Molecular Weight: 1116.08 g/mol
• Exact Mass: 1114.44
• IUPAC Name: (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroacetic acid;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-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]acetamide;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)C1Cc2ccc(Cl)cc2C1.O=C(O)C(F)(F)C1Cc2ccc(Cl)cc2C1
• InChI: InChI=1S/C26H28ClF3N2O4.C15H21FN2O3.C11H9ClF2O2.3CH4/c27-19-4-3-15-9-18(10-16(15)11-19)26(29,30)25(34)31-21(14-32-5-1-2-6-32)23(33)17-12-20(28)24-22(13-17)35-7-8-36-24;16-11-7-10(8-13-15(11)21-6-5-20-13)14(19)12(17)9-18-3-1-2-4-18;12-9-2-1-6-3-8(4-7(6)5-9)11(13,14)10(15)16;;;/h3-4,11-13,18,21,23,33H,1-2,5-10,14H2,(H,31,34);7-8,12,14,19H,1-6,9,17H2;1-2,5,8H,3-4H2,(H,15,16);3*1H4/t18?,21-,23-;12-,14-;;;;/m11..../s1
• InChIKey: GKGYYANVPMOTLD-TUVWTFBLSA-N
• XLogP: 9.65
• TPSA: 176.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.08
LogP ≤ 5	9.65
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-(5-chloro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroacetic acid;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-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]acetamide;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-(5-chloro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroacetic acid;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-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]acetamide;methane (CID 158281616) is (1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroacetic acid;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-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]acetamide;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-(5-chloro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroacetic acid;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-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]acetamide;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-(5-chloro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroacetic acid;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-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]acetamide;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)C1Cc2ccc(Cl)cc2C1.O=C(O)C(F)(F)C1Cc2ccc(Cl)cc2C1.

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-(5-chloro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroacetic acid;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-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]acetamide;methane?

The InChIKey is GKGYYANVPMOTLD-TUVWTFBLSA-N. The full InChI is InChI=1S/C26H28ClF3N2O4.C15H21FN2O3.C11H9ClF2O2.3CH4/c27-19-4-3-15-9-18(10-16(15)11-19)26(29,30)25(34)31-21(14-32-5-1-2-6-32)23(33)17-12-20(28)24-22(13-17)35-7-8-36-24;16-11-7-10(8-13-15(11)21-6-5-20-13)14(19)12(17)9-18-3-1-2-4-18;12-9-2-1-6-3-8(4-7(6)5-9)11(13,14)10(15)16;;;/h3-4,11-13,18,21,23,33H,1-2,5-10,14H2,(H,31,34);7-8,12,14,19H,1-6,9,17H2;1-2,5,8H,3-4H2,(H,15,16);3*1H4/t18?,21-,23-;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-(5-chloro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroacetic acid;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-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]acetamide;methane?

(1R,2R)-2-amino-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroacetic acid;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-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]acetamide;methane has a molecular weight of 1116.08 g/mol, XLogP of 9.65, 13 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-(5-chloro-2,3-dihydro-1H-inden-2-yl)-2,2-difluoroacetic acid;2-(5-chloro-2,3-dihydro-1H-inden-2-yl)-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]acetamide;methane is sourced from PubChem (CID 158281616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).