(1R,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten

C52H70Cl2F4N6O7W — CID 161004858

IUPAC(1R,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten
SMILESC.C.N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC(F)F)cc1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC(F)F)cc1)[C@@H]1CCN(c2ccc(Cl)cc2)C1.O=C(O)[C@@H]1CCN(c2ccc(Cl)cc2)C1.[W]
InChIInChI=1S/C25H30ClF2N3O3.C14H20F2N2O2.C11H12ClNO2.2CH4.W/c26-19-5-7-20(8-6-19)31-14-11-18(15-31)24(33)29-22(16-30-12-1-2-13-30)23(32)17-3-9-21(10-4-17)34-25(27)28;15-14(16)20-11-5-3-10(4-6-11)13(19)12(17)9-18-7-1-2-8-18;12-9-1-3-10(4-2-9)13-6-5-8(7-13)11(14)15;;;/h3-10,18,22-23,25,32H,1-2,11-16H2,(H,29,33);3-6,12-14,19H,1-2,7-9,17H2;1-4,8H,5-7H2,(H,14,15);2*1H4;/t18-,22-,23-;12-,13-;8-;;;/m111.../s1
InChIKeyTWJHDCAWQPHNKM-MYGCDPHBSA-N
MW1221.90 g/mol
LogP9.35
Rot. Bonds17

About (1R,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten

(1R,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten (PubChem CID 161004858) has the molecular formula C52H70Cl2F4N6O7W and a molecular weight of 1221.90 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten.

Molecular Properties

Compound Name(1R,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten
PubChem CID161004858
Molecular FormulaC52H70Cl2F4N6O7W
Molecular Weight1221.90 g/mol
Exact Mass1220.41
IUPAC Name(1R,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten
SMILESC.C.N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC(F)F)cc1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC(F)F)cc1)[C@@H]1CCN(c2ccc(Cl)cc2)C1.O=C(O)[C@@H]1CCN(c2ccc(Cl)cc2)C1.[W]
InChIInChI=1S/C25H30ClF2N3O3.C14H20F2N2O2.C11H12ClNO2.2CH4.W/c26-19-5-7-20(8-6-19)31-14-11-18(15-31)24(33)29-22(16-30-12-1-2-13-30)23(32)17-3-9-21(10-4-17)34-25(27)28;15-14(16)20-11-5-3-10(4-6-11)13(19)12(17)9-18-7-1-2-8-18;12-9-1-3-10(4-2-9)13-6-5-8(7-13)11(14)15;;;/h3-10,18,22-23,25,32H,1-2,11-16H2,(H,29,33);3-6,12-14,19H,1-2,7-9,17H2;1-4,8H,5-7H2,(H,14,15);2*1H4;/t18-,22-,23-;12-,13-;8-;;;/m111.../s1
InChIKeyTWJHDCAWQPHNKM-MYGCDPHBSA-N
XLogP9.35
TPSA164.30 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms72
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.90
LogP ≤ 59.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1R,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten?
The IUPAC name of (1R,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten (CID 161004858) is (1R,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten.
What is the SMILES notation for (1R,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten?
The canonical SMILES for (1R,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten is C.C.N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC(F)F)cc1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC(F)F)cc1)[C@@H]1CCN(c2ccc(Cl)cc2)C1.O=C(O)[C@@H]1CCN(c2ccc(Cl)cc2)C1.[W].
What is the InChIKey of (1R,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten?
The InChIKey is TWJHDCAWQPHNKM-MYGCDPHBSA-N. The full InChI is InChI=1S/C25H30ClF2N3O3.C14H20F2N2O2.C11H12ClNO2.2CH4.W/c26-19-5-7-20(8-6-19)31-14-11-18(15-31)24(33)29-22(16-30-12-1-2-13-30)23(32)17-3-9-21(10-4-17)34-25(27)28;15-14(16)20-11-5-3-10(4-6-11)13(19)12(17)9-18-7-1-2-8-18;12-9-1-3-10(4-2-9)13-6-5-8(7-13)11(14)15;;;/h3-10,18,22-23,25,32H,1-2,11-16H2,(H,29,33);3-6,12-14,19H,1-2,7-9,17H2;1-4,8H,5-7H2,(H,14,15);2*1H4;/t18-,22-,23-;12-,13-;8-;;;/m111.../s1.
What are the key properties of (1R,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten?
(1R,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten has a molecular weight of 1221.90 g/mol, XLogP of 9.35, 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-[4-(difluoromethoxy)phenyl]-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(4-chlorophenyl)-N-[(1R,2R)-1-[4-(difluoromethoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;methane;tungsten is sourced from PubChem (CID 161004858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).