(2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

C22H23Cl2F2N3O2 — CID 10205414

IUPAC(2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)c(Cl)c1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C22H23Cl2F2N3O2/c23-16-5-3-14(9-17(16)24)12-28-22(31)20-2-1-7-29(20)21(30)11-15(27)8-13-4-6-18(25)19(26)10-13/h3-6,9-10,15,20H,1-2,7-8,11-12,27H2,(H,28,31)/t15-,20+/m1/s1
InChIKeyUBLMUMPREYDCMA-QRWLVFNGSA-N
MW470.35 g/mol
LogP3.84
Rot. Bonds7

About (2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 10205414) has the molecular formula C22H23Cl2F2N3O2 and a molecular weight of 470.35 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID10205414
Molecular FormulaC22H23Cl2F2N3O2
Molecular Weight470.35 g/mol
Exact Mass469.11
IUPAC Name(2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)c(Cl)c1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C22H23Cl2F2N3O2/c23-16-5-3-14(9-17(16)24)12-28-22(31)20-2-1-7-29(20)21(30)11-15(27)8-13-4-6-18(25)19(26)10-13/h3-6,9-10,15,20H,1-2,7-8,11-12,27H2,(H,28,31)/t15-,20+/m1/s1
InChIKeyUBLMUMPREYDCMA-QRWLVFNGSA-N
XLogP3.84
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 10178068
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10114757
(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10222332
N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385944
(2R)-1-[(3,4-difluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922690
N-[(3-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170578293
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 15950215
(2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 74250640
N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide
CID 72877122
(2S)-N-[(4-chlorophenyl)methyl]-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 146357876
N-[(4-chlorophenyl)methyl]-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 123556017

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 10205414) is (2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)c(Cl)c1)Cc1ccc(F)c(F)c1.
What is the InChIKey of (2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is UBLMUMPREYDCMA-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H23Cl2F2N3O2/c23-16-5-3-14(9-17(16)24)12-28-22(31)20-2-1-7-29(20)21(30)11-15(27)8-13-4-6-18(25)19(26)10-13/h3-6,9-10,15,20H,1-2,7-8,11-12,27H2,(H,28,31)/t15-,20+/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 470.35 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10205414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).