(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid

C22H23Cl2FN2O3 — CID 68561684

IUPAC(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H23Cl2FN2O3/c1-22(2,14-8-15(23)10-16(24)9-14)20(28)26(3)19-12-27(21(29)30)11-18(19)13-4-6-17(25)7-5-13/h4-10,18-19H,11-12H2,1-3H3,(H,29,30)/t18-,19+/m0/s1
InChIKeyHAWPMEVTCOXSAB-RBUKOAKNSA-N
MW453.34 g/mol
LogP5.01
Rot. Bonds4

About (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid

(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 68561684) has the molecular formula C22H23Cl2FN2O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
PubChem CID68561684
Molecular FormulaC22H23Cl2FN2O3
Molecular Weight453.34 g/mol
Exact Mass452.11
IUPAC Name(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H23Cl2FN2O3/c1-22(2,14-8-15(23)10-16(24)9-14)20(28)26(3)19-12-27(21(29)30)11-18(19)13-4-6-17(25)7-5-13/h4-10,18-19H,11-12H2,1-3H3,(H,29,30)/t18-,19+/m0/s1
InChIKeyHAWPMEVTCOXSAB-RBUKOAKNSA-N
XLogP5.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide
CID 59840086
2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 72575744
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-1-[2-(dimethylamino)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 145497261
(3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 25053911
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 145497207
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 145497206
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(4,4-difluorocyclohexanecarbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 86655892
2-(3,5-dichlorophenyl)-N,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide
CID 59840075
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 59840108
(3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide
CID 59840129
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 58990677
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87628358

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (CID 68561684) is (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is CN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is HAWPMEVTCOXSAB-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O3/c1-22(2,14-8-15(23)10-16(24)9-14)20(28)26(3)19-12-27(21(29)30)11-18(19)13-4-6-17(25)7-5-13/h4-10,18-19H,11-12H2,1-3H3,(H,29,30)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 453.34 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68561684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).