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

C25H30Cl2F4N4O — CID 46207481

IUPAC1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethylamino]ethanone
SMILESCN(C)CCNCC(=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C25H30Cl2F4N4O/c1-33(2)9-8-32-12-24(36)35-14-18(17-5-7-20(26)21(27)11-17)23(15-35)34(3)13-16-4-6-19(22(28)10-16)25(29,30)31/h4-7,10-11,18,23,32H,8-9,12-15H2,1-3H3/t18-,23+/m1/s1
InChIKeySTWQOLVKOCMOGU-JPYJTQIMSA-N
MW549.44 g/mol
LogP4.73
Rot. Bonds9

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

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethylamino]ethanone (PubChem CID 46207481) has the molecular formula C25H30Cl2F4N4O and a molecular weight of 549.44 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-[2-(dimethylamino)ethylamino]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethylamino]ethanone
PubChem CID46207481
Molecular FormulaC25H30Cl2F4N4O
Molecular Weight549.44 g/mol
Exact Mass548.17
IUPAC Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethylamino]ethanone
SMILESCN(C)CCNCC(=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C25H30Cl2F4N4O/c1-33(2)9-8-32-12-24(36)35-14-18(17-5-7-20(26)21(27)11-17)23(15-35)34(3)13-16-4-6-19(22(28)10-16)25(29,30)31/h4-7,10-11,18,23,32H,8-9,12-15H2,1-3H3/t18-,23+/m1/s1
InChIKeySTWQOLVKOCMOGU-JPYJTQIMSA-N
XLogP4.73
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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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-[2-(dimethylamino)ethylamino]ethanone?
The IUPAC name of 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) is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethylamino]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-[2-(dimethylamino)ethylamino]ethanone?
The canonical SMILES for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethylamino]ethanone is CN(C)CCNCC(=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-[2-(dimethylamino)ethylamino]ethanone?
The InChIKey is STWQOLVKOCMOGU-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H30Cl2F4N4O/c1-33(2)9-8-32-12-24(36)35-14-18(17-5-7-20(26)21(27)11-17)23(15-35)34(3)13-16-4-6-19(22(28)10-16)25(29,30)31/h4-7,10-11,18,23,32H,8-9,12-15H2,1-3H3/t18-,23+/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-[2-(dimethylamino)ethylamino]ethanone?
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethylamino]ethanone has a molecular weight of 549.44 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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-[2-(dimethylamino)ethylamino]ethanone is sourced from PubChem (CID 46207481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).