N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

C20H22ClFN2O — CID 164640243

IUPACN-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN(Cc2ccc(F)cc2Cl)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C20H22ClFN2O/c1-13-3-5-15(6-4-13)18-11-24(12-20(18)23-14(2)25)10-16-7-8-17(22)9-19(16)21/h3-9,18,20H,10-12H2,1-2H3,(H,23,25)/t18-,20+/m1/s1
InChIKeyOPQOXXJBTDOIIQ-QUCCMNQESA-N
MW360.86 g/mol
LogP3.89
Rot. Bonds4

About N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide (PubChem CID 164640243) has the molecular formula C20H22ClFN2O and a molecular weight of 360.86 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
PubChem CID164640243
Molecular FormulaC20H22ClFN2O
Molecular Weight360.86 g/mol
Exact Mass360.14
IUPAC NameN-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN(Cc2ccc(F)cc2Cl)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C20H22ClFN2O/c1-13-3-5-15(6-4-13)18-11-24(12-20(18)23-14(2)25)10-16-7-8-17(22)9-19(16)21/h3-9,18,20H,10-12H2,1-2H3,(H,23,25)/t18-,20+/m1/s1
InChIKeyOPQOXXJBTDOIIQ-QUCCMNQESA-N
XLogP3.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzyl-N-{3-[4-(2,6-Dichlorophenyl)piperidin-1-Yl]propyl}-D-Prolinamide
CID 25001412
(3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 23647090
(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-chlorophenyl)methyl-methylamino]-N-(1-phenylethyl)acetamide
CID 4881897
(S)-N-(2,4-dichlorobenzyl)-3-methyl-N-(pyrrolidin-3-yl)butanamide
CID 11529992
(S)-N-(2-chloro-4-fluorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 11623560
(S)-N-(2,4-dichlorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 11623823
(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 11983241
3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 11999088
(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
2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 9551189

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide (CID 164640243) is N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CN(Cc2ccc(F)cc2Cl)C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is OPQOXXJBTDOIIQ-QUCCMNQESA-N. The full InChI is InChI=1S/C20H22ClFN2O/c1-13-3-5-15(6-4-13)18-11-24(12-20(18)23-14(2)25)10-16-7-8-17(22)9-19(16)21/h3-9,18,20H,10-12H2,1-2H3,(H,23,25)/t18-,20+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 360.86 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 164640243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).