2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

C21H23Cl2FN2O — CID 59840087

IUPAC2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CNC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H23Cl2FN2O/c1-21(2,14-8-15(22)10-16(23)9-14)20(27)26(3)19-12-25-11-18(19)13-4-6-17(24)7-5-13/h4-10,18-19,25H,11-12H2,1-3H3/t18-,19+/m0/s1
InChIKeyDXPVJFVVYZMJCU-RBUKOAKNSA-N
MW409.33 g/mol
LogP4.62
Rot. Bonds4

About 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (PubChem CID 59840087) has the molecular formula C21H23Cl2FN2O and a molecular weight of 409.33 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
PubChem CID59840087
Molecular FormulaC21H23Cl2FN2O
Molecular Weight409.33 g/mol
Exact Mass408.12
IUPAC Name2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CNC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H23Cl2FN2O/c1-21(2,14-8-15(22)10-16(23)9-14)20(27)26(3)19-12-25-11-18(19)13-4-6-17(24)7-5-13/h4-10,18-19,25H,11-12H2,1-3H3/t18-,19+/m0/s1
InChIKeyDXPVJFVVYZMJCU-RBUKOAKNSA-N
XLogP4.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (22)
CID 9972202
(2S,3S)-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895793
(2S,3S)-3-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895803
(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895818
2-(3,5-bis(trifluoromethyl)phenyl)-N-((3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl)-N,2-dimethylpropanamide
CID 52946919
N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 56680285
4-(3,4-Dichloro-phenyl)-8-[2-(4-fluoro-phenyl)-cyclohexyl]-2,8-diaza-spiro[4.5]decan-1-one
CID 21082574
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-fluorophenyl)acetamide
CID 24758296
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(3-fluorophenyl)acetamide
CID 24758517
2-(3-chlorophenyl)-N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 24758518
2,2-Bis(4-chlorophenyl)-N-[2-({2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]acetamide
CID 44560279
4-(3-Chlorophenyl)-3-phenylpyrrolidin-2-one
CID 54377055

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (CID 59840087) is 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CNC[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is DXPVJFVVYZMJCU-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H23Cl2FN2O/c1-21(2,14-8-15(22)10-16(23)9-14)20(27)26(3)19-12-25-11-18(19)13-4-6-17(24)7-5-13/h4-10,18-19,25H,11-12H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 409.33 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 59840087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).