(2R)-2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(3-chloro-4-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetic acid;methane

C55H70Cl4F4N4O9 — CID 161423647

About (2R)-2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(3-chloro-4-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetic acid;methane

(2R)-2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(3-chloro-4-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetic acid;methane (PubChem CID 161423647) has the molecular formula C55H70Cl4F4N4O9 and a molecular weight of 1148.99 g/mol. Its IUPAC name is (2R)-2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(3-chloro-4-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetic acid;methane.

Molecular Properties

• Compound Name: (2R)-2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(3-chloro-4-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetic acid;methane
• PubChem CID: 161423647
• Molecular Formula: C55H70Cl4F4N4O9
• Molecular Weight: 1148.99 g/mol
• Exact Mass: 1146.38
• IUPAC Name: (2R)-2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(3-chloro-4-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetic acid;methane
• SMILES: C.C.C.CC(C)Oc1ccc(C(O)[C@H](N)CN2CCCC2)cc1Cl.CC(C)Oc1ccc([C@@H](O)[C@@H](CN2CCCC2)NC(=O)C(F)(F)c2cc3cc(Cl)ccc3o2)cc1Cl.O=C(O)C(F)(F)c1cc2cc(Cl)ccc2o1
• InChI: InChI=1S/C26H28Cl2F2N2O4.C16H25ClN2O2.C10H5ClF2O3.3CH4/c1-15(2)35-22-7-5-16(12-19(22)28)24(33)20(14-32-9-3-4-10-32)31-25(34)26(29,30)23-13-17-11-18(27)6-8-21(17)36-23;1-11(2)21-15-6-5-12(9-13(15)17)16(20)14(18)10-19-7-3-4-8-19;11-6-1-2-7-5(3-6)4-8(16-7)10(12,13)9(14)15;;;/h5-8,11-13,15,20,24,33H,3-4,9-10,14H2,1-2H3,(H,31,34);5-6,9,11,14,16,20H,3-4,7-8,10,18H2,1-2H3;1-4H,(H,14,15);3*1H4/t20-,24-;14-,16?;;;;/m11..../s1
• InChIKey: VXBJSLOHUPSKQR-NRWBYBQISA-N
• XLogP: 13.69
• TPSA: 184.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.99
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(3-chloro-4-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetic acid;methane?

The IUPAC name of (2R)-2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(3-chloro-4-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetic acid;methane (CID 161423647) is (2R)-2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(3-chloro-4-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetic acid;methane.

What is the SMILES notation for (2R)-2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(3-chloro-4-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetic acid;methane?

The canonical SMILES for (2R)-2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(3-chloro-4-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetic acid;methane is C.C.C.CC(C)Oc1ccc(C(O)[C@H](N)CN2CCCC2)cc1Cl.CC(C)Oc1ccc([C@@H](O)[C@@H](CN2CCCC2)NC(=O)C(F)(F)c2cc3cc(Cl)ccc3o2)cc1Cl.O=C(O)C(F)(F)c1cc2cc(Cl)ccc2o1.

What is the InChIKey of (2R)-2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(3-chloro-4-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetic acid;methane?

The InChIKey is VXBJSLOHUPSKQR-NRWBYBQISA-N. The full InChI is InChI=1S/C26H28Cl2F2N2O4.C16H25ClN2O2.C10H5ClF2O3.3CH4/c1-15(2)35-22-7-5-16(12-19(22)28)24(33)20(14-32-9-3-4-10-32)31-25(34)26(29,30)23-13-17-11-18(27)6-8-21(17)36-23;1-11(2)21-15-6-5-12(9-13(15)17)16(20)14(18)10-19-7-3-4-8-19;11-6-1-2-7-5(3-6)4-8(16-7)10(12,13)9(14)15;;;/h5-8,11-13,15,20,24,33H,3-4,9-10,14H2,1-2H3,(H,31,34);5-6,9,11,14,16,20H,3-4,7-8,10,18H2,1-2H3;1-4H,(H,14,15);3*1H4/t20-,24-;14-,16?;;;;/m11..../s1.

What are the key properties of (2R)-2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(3-chloro-4-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetic acid;methane?

(2R)-2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(3-chloro-4-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetic acid;methane has a molecular weight of 1148.99 g/mol, XLogP of 13.69, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;2-(5-chloro-1-benzofuran-2-yl)-N-[(1R,2R)-1-(3-chloro-4-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoroacetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetic acid;methane is sourced from PubChem (CID 161423647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).