[3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C25H29ClF4N4O3S — CID 67398560

IUPAC[3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)CC1c1cccc(Cl)c1
InChIInChI=1S/C25H29ClF4N4O3S/c1-31(14-17-6-7-21(22(27)12-17)25(28,29)30)23-16-33(15-20(23)18-4-3-5-19(26)13-18)24(35)32-8-10-34(11-9-32)38(2,36)37/h3-7,12-13,20,23H,8-11,14-16H2,1-2H3
InChIKeyCZEJAJLIKDAQDG-UHFFFAOYSA-N
MW577.04 g/mol
LogP4.09
Rot. Bonds5

About [3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 67398560) has the molecular formula C25H29ClF4N4O3S and a molecular weight of 577.04 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID67398560
Molecular FormulaC25H29ClF4N4O3S
Molecular Weight577.04 g/mol
Exact Mass576.16
IUPAC Name[3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)CC1c1cccc(Cl)c1
InChIInChI=1S/C25H29ClF4N4O3S/c1-31(14-17-6-7-21(22(27)12-17)25(28,29)30)23-16-33(15-20(23)18-4-3-5-19(26)13-18)24(35)32-8-10-34(11-9-32)38(2,36)37/h3-7,12-13,20,23H,8-11,14-16H2,1-2H3
InChIKeyCZEJAJLIKDAQDG-UHFFFAOYSA-N
XLogP4.09
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.04
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 67398560) is [3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)CC1c1cccc(Cl)c1.
What is the InChIKey of [3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is CZEJAJLIKDAQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF4N4O3S/c1-31(14-17-6-7-21(22(27)12-17)25(28,29)30)23-16-33(15-20(23)18-4-3-5-19(26)13-18)24(35)32-8-10-34(11-9-32)38(2,36)37/h3-7,12-13,20,23H,8-11,14-16H2,1-2H3.
What are the key properties of [3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 577.04 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 67398560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).