(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide

C22H24ClFN4O5 — CID 11236932

IUPAC(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESCOCC(=O)N(C)c1ccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C22H24ClFN4O5/c1-27(20(30)12-33-2)15-7-8-18(17(24)9-15)26-21(31)19-10-16(29)11-28(19)22(32)25-14-5-3-13(23)4-6-14/h3-9,16,19,29H,10-12H2,1-2H3,(H,25,32)(H,26,31)/t16-,19-/m1/s1
InChIKeyNDGVILUNDMNHDW-VQIMIIECSA-N
MW478.91 g/mol
LogP2.69
Rot. Bonds6

About (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide

(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide (PubChem CID 11236932) has the molecular formula C22H24ClFN4O5 and a molecular weight of 478.91 g/mol. Its IUPAC name is (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
PubChem CID11236932
Molecular FormulaC22H24ClFN4O5
Molecular Weight478.91 g/mol
Exact Mass478.14
IUPAC Name(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESCOCC(=O)N(C)c1ccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C22H24ClFN4O5/c1-27(20(30)12-33-2)15-7-8-18(17(24)9-15)26-21(31)19-10-16(29)11-28(19)22(32)25-14-5-3-13(23)4-6-14/h3-9,16,19,29H,10-12H2,1-2H3,(H,25,32)(H,26,31)/t16-,19-/m1/s1
InChIKeyNDGVILUNDMNHDW-VQIMIIECSA-N
XLogP2.69
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide (CID 11236932) is (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide is COCC(=O)N(C)c1ccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The InChIKey is NDGVILUNDMNHDW-VQIMIIECSA-N. The full InChI is InChI=1S/C22H24ClFN4O5/c1-27(20(30)12-33-2)15-7-8-18(17(24)9-15)26-21(31)19-10-16(29)11-28(19)22(32)25-14-5-3-13(23)4-6-14/h3-9,16,19,29H,10-12H2,1-2H3,(H,25,32)(H,26,31)/t16-,19-/m1/s1.
What are the key properties of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide has a molecular weight of 478.91 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 11236932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).