ethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate

C22H22Cl2F4N2O2 — CID 59312381

IUPACethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C22H22Cl2F4N2O2/c1-3-32-21(31)30-11-15(14-5-7-17(23)18(24)9-14)20(12-30)29(2)10-13-4-6-16(19(25)8-13)22(26,27)28/h4-9,15,20H,3,10-12H2,1-2H3/t15-,20+/m1/s1
InChIKeyUDQOSMYXOOAJBI-QRWLVFNGSA-N
MW493.33 g/mol
LogP6.21
Rot. Bonds5

About ethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate

ethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate (PubChem CID 59312381) has the molecular formula C22H22Cl2F4N2O2 and a molecular weight of 493.33 g/mol. Its IUPAC name is ethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate
PubChem CID59312381
Molecular FormulaC22H22Cl2F4N2O2
Molecular Weight493.33 g/mol
Exact Mass492.10
IUPAC Nameethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C22H22Cl2F4N2O2/c1-3-32-21(31)30-11-15(14-5-7-17(23)18(24)9-14)20(12-30)29(2)10-13-4-6-16(19(25)8-13)22(26,27)28/h4-9,15,20H,3,10-12H2,1-2H3/t15-,20+/m1/s1
InChIKeyUDQOSMYXOOAJBI-QRWLVFNGSA-N
XLogP6.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.33
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 71656797
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 46208622
5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 45280741
4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 45375820
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 46207476
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 46207477
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone
CID 46207478
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethylamino]ethanone
CID 46207481
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone
CID 46207482
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[3-(dimethylamino)propyl-methylamino]ethanone
CID 46207483
3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]amino]propanenitrile
CID 46207484
3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
CID 46207485

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate (CID 59312381) is ethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate is CCOC(=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)C1.
What is the InChIKey of ethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate?
The InChIKey is UDQOSMYXOOAJBI-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H22Cl2F4N2O2/c1-3-32-21(31)30-11-15(14-5-7-17(23)18(24)9-14)20(12-30)29(2)10-13-4-6-16(19(25)8-13)22(26,27)28/h4-9,15,20H,3,10-12H2,1-2H3/t15-,20+/m1/s1.
What are the key properties of ethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate?
ethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 493.33 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59312381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).