(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C22H26ClF2N3O2 — CID 45230448

IUPAC(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(F)cc2F)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClF2N3O2/c1-30-9-8-26-22(29)21-11-19(27-12-16-4-7-18(24)10-20(16)25)14-28(21)13-15-2-5-17(23)6-3-15/h2-7,10,19,21,27H,8-9,11-14H2,1H3,(H,26,29)/t19-,21+/m1/s1
InChIKeyVETUAKACEQTRHX-CTNGQTDRSA-N
MW437.92 g/mol
LogP3.11
Rot. Bonds9

About (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 45230448) has the molecular formula C22H26ClF2N3O2 and a molecular weight of 437.92 g/mol. Its IUPAC name is (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID45230448
Molecular FormulaC22H26ClF2N3O2
Molecular Weight437.92 g/mol
Exact Mass437.17
IUPAC Name(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(F)cc2F)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClF2N3O2/c1-30-9-8-26-22(29)21-11-19(27-12-16-4-7-18(24)10-20(16)25)14-28(21)13-15-2-5-17(23)6-3-15/h2-7,10,19,21,27H,8-9,11-14H2,1H3,(H,26,29)/t19-,21+/m1/s1
InChIKeyVETUAKACEQTRHX-CTNGQTDRSA-N
XLogP3.11
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ono-1603
CID 9797271
N-(2-chloro-4-fluorobenzyl)-1-isopropyl-5-oxoprolinamide
CID 20968164
N-[(2-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-5-oxoprolinamide
CID 49864819
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1-methylethyl)-5-oxo-prolinamide
CID 49864875
N-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-5-oxo-prolinamide
CID 49864877
N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-5-oxoprolinamide
CID 49864911
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1-propylpyrrolidine-2-carboxamide
CID 49864912
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 49864913
N-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1-(phenylmethyl)prolinamide
CID 49864914
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-cyclobutyl-5-oxopyrrolidine-2-carboxamide
CID 49864915
(2S)-N-[(4-chlorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 49864950
N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-5-oxo-D-prolinamide
CID 49865054

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 45230448) is (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(F)cc2F)CN1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is VETUAKACEQTRHX-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H26ClF2N3O2/c1-30-9-8-26-22(29)21-11-19(27-12-16-4-7-18(24)10-20(16)25)14-28(21)13-15-2-5-17(23)6-3-15/h2-7,10,19,21,27H,8-9,11-14H2,1H3,(H,26,29)/t19-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 437.92 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45230448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).