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

C26H30Cl2F4N4O — CID 46208111

IUPAC1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC1
InChIInChI=1S/C26H30Cl2F4N4O/c1-33-7-9-35(10-8-33)16-25(37)36-14-19(18-4-6-21(27)22(28)12-18)24(15-36)34(2)13-17-3-5-20(23(29)11-17)26(30,31)32/h3-6,11-12,19,24H,7-10,13-16H2,1-2H3/t19-,24+/m1/s1
InChIKeyZOEZIUXQKOMUGJ-DVECYGJZSA-N
MW561.45 g/mol
LogP4.83
Rot. Bonds6

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

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 46208111) has the molecular formula C26H30Cl2F4N4O and a molecular weight of 561.45 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-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID46208111
Molecular FormulaC26H30Cl2F4N4O
Molecular Weight561.45 g/mol
Exact Mass560.17
IUPAC Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC1
InChIInChI=1S/C26H30Cl2F4N4O/c1-33-7-9-35(10-8-33)16-25(37)36-14-19(18-4-6-21(27)22(28)12-18)24(15-36)34(2)13-17-3-5-20(23(29)11-17)26(30,31)32/h3-6,11-12,19,24H,7-10,13-16H2,1-2H3/t19-,24+/m1/s1
InChIKeyZOEZIUXQKOMUGJ-DVECYGJZSA-N
XLogP4.83
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone (CID 46208111) is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC1.
What is the InChIKey of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is ZOEZIUXQKOMUGJ-DVECYGJZSA-N. The full InChI is InChI=1S/C26H30Cl2F4N4O/c1-33-7-9-35(10-8-33)16-25(37)36-14-19(18-4-6-21(27)22(28)12-18)24(15-36)34(2)13-17-3-5-20(23(29)11-17)26(30,31)32/h3-6,11-12,19,24H,7-10,13-16H2,1-2H3/t19-,24+/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-(4-methylpiperazin-1-yl)ethanone?
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 561.45 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 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-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 46208111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).