(1R,2R)-2-amino-1-(5-chloro-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]-2-[3-(4-fluorophenoxy)phenyl]acetamide;2,2-difluoro-2-[3-(4-fluorophenoxy)phenyl]acetic acid;methane

C59H62ClF7N4O11 — CID 160850950

About (1R,2R)-2-amino-1-(5-chloro-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]-2-[3-(4-fluorophenoxy)phenyl]acetamide;2,2-difluoro-2-[3-(4-fluorophenoxy)phenyl]acetic acid;methane

(1R,2R)-2-amino-1-(5-chloro-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]-2-[3-(4-fluorophenoxy)phenyl]acetamide;2,2-difluoro-2-[3-(4-fluorophenoxy)phenyl]acetic acid;methane (PubChem CID 160850950) has the molecular formula C59H62ClF7N4O11 and a molecular weight of 1171.60 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-(5-chloro-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]-2-[3-(4-fluorophenoxy)phenyl]acetamide;2,2-difluoro-2-[3-(4-fluorophenoxy)phenyl]acetic acid;methane.

Molecular Properties

• Compound Name: (1R,2R)-2-amino-1-(5-chloro-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]-2-[3-(4-fluorophenoxy)phenyl]acetamide;2,2-difluoro-2-[3-(4-fluorophenoxy)phenyl]acetic acid;methane
• PubChem CID: 160850950
• Molecular Formula: C59H62ClF7N4O11
• Molecular Weight: 1171.60 g/mol
• Exact Mass: 1170.40
• IUPAC Name: (1R,2R)-2-amino-1-(5-chloro-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]-2-[3-(4-fluorophenoxy)phenyl]acetamide;2,2-difluoro-2-[3-(4-fluorophenoxy)phenyl]acetic acid;methane
• SMILES: C.N[C@H](CN1CCCC1)[C@H](O)c1cc(Cl)c2c(c1)OCCO2.O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)C(F)(F)c1cccc(Oc2ccc(F)cc2)c1.O=C(O)C(F)(F)c1cccc(Oc2ccc(F)cc2)c1
• InChI: InChI=1S/C29H28F4N2O5.C15H21ClN2O3.C14H9F3O3.CH4/c30-20-6-8-21(9-7-20)40-22-5-3-4-19(16-22)29(32,33)28(37)34-24(17-35-10-1-2-11-35)26(36)18-14-23(31)27-25(15-18)38-12-13-39-27;16-11-7-10(8-13-15(11)21-6-5-20-13)14(19)12(17)9-18-3-1-2-4-18;15-10-4-6-11(7-5-10)20-12-3-1-2-9(8-12)14(16,17)13(18)19;/h3-9,14-16,24,26,36H,1-2,10-13,17H2,(H,34,37);7-8,12,14,19H,1-6,9,17H2;1-8H,(H,18,19);1H4/t24-,26-;12-,14-;;/m11../s1
• InChIKey: SJGFXBSRCWELIQ-CYEAPJNXSA-N
• XLogP: 10.93
• TPSA: 194.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.60
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-(5-chloro-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]-2-[3-(4-fluorophenoxy)phenyl]acetamide;2,2-difluoro-2-[3-(4-fluorophenoxy)phenyl]acetic acid;methane?

The IUPAC name of (1R,2R)-2-amino-1-(5-chloro-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]-2-[3-(4-fluorophenoxy)phenyl]acetamide;2,2-difluoro-2-[3-(4-fluorophenoxy)phenyl]acetic acid;methane (CID 160850950) is (1R,2R)-2-amino-1-(5-chloro-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]-2-[3-(4-fluorophenoxy)phenyl]acetamide;2,2-difluoro-2-[3-(4-fluorophenoxy)phenyl]acetic acid;methane.

What is the SMILES notation for (1R,2R)-2-amino-1-(5-chloro-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]-2-[3-(4-fluorophenoxy)phenyl]acetamide;2,2-difluoro-2-[3-(4-fluorophenoxy)phenyl]acetic acid;methane?

The canonical SMILES for (1R,2R)-2-amino-1-(5-chloro-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]-2-[3-(4-fluorophenoxy)phenyl]acetamide;2,2-difluoro-2-[3-(4-fluorophenoxy)phenyl]acetic acid;methane is C.N[C@H](CN1CCCC1)[C@H](O)c1cc(Cl)c2c(c1)OCCO2.O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)C(F)(F)c1cccc(Oc2ccc(F)cc2)c1.O=C(O)C(F)(F)c1cccc(Oc2ccc(F)cc2)c1.

What is the InChIKey of (1R,2R)-2-amino-1-(5-chloro-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]-2-[3-(4-fluorophenoxy)phenyl]acetamide;2,2-difluoro-2-[3-(4-fluorophenoxy)phenyl]acetic acid;methane?

The InChIKey is SJGFXBSRCWELIQ-CYEAPJNXSA-N. The full InChI is InChI=1S/C29H28F4N2O5.C15H21ClN2O3.C14H9F3O3.CH4/c30-20-6-8-21(9-7-20)40-22-5-3-4-19(16-22)29(32,33)28(37)34-24(17-35-10-1-2-11-35)26(36)18-14-23(31)27-25(15-18)38-12-13-39-27;16-11-7-10(8-13-15(11)21-6-5-20-13)14(19)12(17)9-18-3-1-2-4-18;15-10-4-6-11(7-5-10)20-12-3-1-2-9(8-12)14(16,17)13(18)19;/h3-9,14-16,24,26,36H,1-2,10-13,17H2,(H,34,37);7-8,12,14,19H,1-6,9,17H2;1-8H,(H,18,19);1H4/t24-,26-;12-,14-;;/m11../s1.

What are the key properties of (1R,2R)-2-amino-1-(5-chloro-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]-2-[3-(4-fluorophenoxy)phenyl]acetamide;2,2-difluoro-2-[3-(4-fluorophenoxy)phenyl]acetic acid;methane?

(1R,2R)-2-amino-1-(5-chloro-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]-2-[3-(4-fluorophenoxy)phenyl]acetamide;2,2-difluoro-2-[3-(4-fluorophenoxy)phenyl]acetic acid;methane has a molecular weight of 1171.60 g/mol, XLogP of 10.93, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-amino-1-(5-chloro-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]-2-[3-(4-fluorophenoxy)phenyl]acetamide;2,2-difluoro-2-[3-(4-fluorophenoxy)phenyl]acetic acid;methane is sourced from PubChem (CID 160850950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).