[(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C24H28Cl2F2N4O3S — CID 46207727

IUPAC[(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCN(Cc1ccc(F)c(F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H28Cl2F2N4O3S/c1-29(13-16-3-6-21(27)22(28)11-16)23-15-31(14-18(23)17-4-5-19(25)20(26)12-17)24(33)30-7-9-32(10-8-30)36(2,34)35/h3-6,11-12,18,23H,7-10,13-15H2,1-2H3/t18-,23+/m1/s1
InChIKeyKGCNRXOYOTYTSI-JPYJTQIMSA-N
MW561.48 g/mol
LogP3.87
Rot. Bonds5

About [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 46207727) has the molecular formula C24H28Cl2F2N4O3S and a molecular weight of 561.48 g/mol. Its IUPAC name is [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID46207727
Molecular FormulaC24H28Cl2F2N4O3S
Molecular Weight561.48 g/mol
Exact Mass560.12
IUPAC Name[(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCN(Cc1ccc(F)c(F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H28Cl2F2N4O3S/c1-29(13-16-3-6-21(27)22(28)11-16)23-15-31(14-18(23)17-4-5-19(25)20(26)12-17)24(33)30-7-9-32(10-8-30)36(2,34)35/h3-6,11-12,18,23H,7-10,13-15H2,1-2H3/t18-,23+/m1/s1
InChIKeyKGCNRXOYOTYTSI-JPYJTQIMSA-N
XLogP3.87
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 46207727) is [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CN(Cc1ccc(F)c(F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is KGCNRXOYOTYTSI-JPYJTQIMSA-N. The full InChI is InChI=1S/C24H28Cl2F2N4O3S/c1-29(13-16-3-6-21(27)22(28)11-16)23-15-31(14-18(23)17-4-5-19(25)20(26)12-17)24(33)30-7-9-32(10-8-30)36(2,34)35/h3-6,11-12,18,23H,7-10,13-15H2,1-2H3/t18-,23+/m1/s1.
What are the key properties of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 561.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 46207727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).