(1R,2R)-2-amino-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane

C55H68Cl2F6N6O9 — CID 162111895

About (1R,2R)-2-amino-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane

(1R,2R)-2-amino-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane (PubChem CID 162111895) has the molecular formula C55H68Cl2F6N6O9 and a molecular weight of 1142.08 g/mol. Its IUPAC name is (1R,2R)-2-amino-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane.

Molecular Properties

• Compound Name: (1R,2R)-2-amino-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane
• PubChem CID: 162111895
• Molecular Formula: C55H68Cl2F6N6O9
• Molecular Weight: 1142.08 g/mol
• Exact Mass: 1140.43
• IUPAC Name: (1R,2R)-2-amino-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane
• SMILES: C.N[C@H](CN1CCCC1)[C@H](O)c1cc2c(c(C(F)(F)F)c1)OCCO2.O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc2c(c(C(F)(F)F)c1)OCCO2)[C@@H]1CCN(c2ccc(Cl)cc2)C1.O=C(O)[C@@H]1CCN(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C27H31ClF3N3O4.C16H21F3N2O3.C11H12ClNO2.CH4/c28-19-3-5-20(6-4-19)34-10-7-17(15-34)26(36)32-22(16-33-8-1-2-9-33)24(35)18-13-21(27(29,30)31)25-23(14-18)37-11-12-38-25;17-16(18,19)11-7-10(8-13-15(11)24-6-5-23-13)14(22)12(20)9-21-3-1-2-4-21;12-9-1-3-10(4-2-9)13-6-5-8(7-13)11(14)15;/h3-6,13-14,17,22,24,35H,1-2,7-12,15-16H2,(H,32,36);7-8,12,14,22H,1-6,9,20H2;1-4,8H,5-7H2,(H,14,15);1H4/t17-,22-,24-;12-,14-;8-;/m111./s1
• InChIKey: ZGGLOEJRRSTUPQ-RDMTXLCWSA-N
• XLogP: 9.09
• TPSA: 182.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.08
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane?

The IUPAC name of (1R,2R)-2-amino-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane (CID 162111895) is (1R,2R)-2-amino-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane.

What is the SMILES notation for (1R,2R)-2-amino-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane?

The canonical SMILES for (1R,2R)-2-amino-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane is C.N[C@H](CN1CCCC1)[C@H](O)c1cc2c(c(C(F)(F)F)c1)OCCO2.O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc2c(c(C(F)(F)F)c1)OCCO2)[C@@H]1CCN(c2ccc(Cl)cc2)C1.O=C(O)[C@@H]1CCN(c2ccc(Cl)cc2)C1.

What is the InChIKey of (1R,2R)-2-amino-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane?

The InChIKey is ZGGLOEJRRSTUPQ-RDMTXLCWSA-N. The full InChI is InChI=1S/C27H31ClF3N3O4.C16H21F3N2O3.C11H12ClNO2.CH4/c28-19-3-5-20(6-4-19)34-10-7-17(15-34)26(36)32-22(16-33-8-1-2-9-33)24(35)18-13-21(27(29,30)31)25-23(14-18)37-11-12-38-25;17-16(18,19)11-7-10(8-13-15(11)24-6-5-23-13)14(22)12(20)9-21-3-1-2-4-21;12-9-1-3-10(4-2-9)13-6-5-8(7-13)11(14)15;/h3-6,13-14,17,22,24,35H,1-2,7-12,15-16H2,(H,32,36);7-8,12,14,22H,1-6,9,20H2;1-4,8H,5-7H2,(H,14,15);1H4/t17-,22-,24-;12-,14-;8-;/m111./s1.

What are the key properties of (1R,2R)-2-amino-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane?

(1R,2R)-2-amino-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane has a molecular weight of 1142.08 g/mol, XLogP of 9.09, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-amino-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane is sourced from PubChem (CID 162111895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).