1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(dimethylamino)ethanone

C23H25Cl2F4N3O — CID 59312417

IUPAC1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C23H25Cl2F4N3O/c1-30(2)13-22(33)32-11-16(15-5-7-18(24)19(25)9-15)21(12-32)31(3)10-14-4-6-17(20(26)8-14)23(27,28)29/h4-9,16,21H,10-13H2,1-3H3/t16-,21+/m1/s1
InChIKeyQPQWMTQAYVLJNM-IERDGZPVSA-N
MW506.37 g/mol
LogP5.14
Rot. Bonds6

About 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(dimethylamino)ethanone

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 59312417) has the molecular formula C23H25Cl2F4N3O and a molecular weight of 506.37 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID59312417
Molecular FormulaC23H25Cl2F4N3O
Molecular Weight506.37 g/mol
Exact Mass505.13
IUPAC Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C23H25Cl2F4N3O/c1-30(2)13-22(33)32-11-16(15-5-7-18(24)19(25)9-15)21(12-32)31(3)10-14-4-6-17(20(26)8-14)23(27,28)29/h4-9,16,21H,10-13H2,1-3H3/t16-,21+/m1/s1
InChIKeyQPQWMTQAYVLJNM-IERDGZPVSA-N
XLogP5.14
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.37
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(dimethylamino)ethanone (CID 59312417) is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=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 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is QPQWMTQAYVLJNM-IERDGZPVSA-N. The full InChI is InChI=1S/C23H25Cl2F4N3O/c1-30(2)13-22(33)32-11-16(15-5-7-18(24)19(25)9-15)21(12-32)31(3)10-14-4-6-17(20(26)8-14)23(27,28)29/h4-9,16,21H,10-13H2,1-3H3/t16-,21+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 506.37 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 59312417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).