[3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone

C22H19Cl2F6NO3S — CID 15542891

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)CCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H19Cl2F6NO3S/c1-35(33,34)7-5-20(14-2-3-17(23)18(24)11-14)4-6-31(12-20)19(32)13-8-15(21(25,26)27)10-16(9-13)22(28,29)30/h2-3,8-11H,4-7,12H2,1H3
InChIKeyWBXKRCVGZBDWSU-UHFFFAOYSA-N
MW562.36 g/mol
LogP6.25
Rot. Bonds5

About [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone (PubChem CID 15542891) has the molecular formula C22H19Cl2F6NO3S and a molecular weight of 562.36 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone
PubChem CID15542891
Molecular FormulaC22H19Cl2F6NO3S
Molecular Weight562.36 g/mol
Exact Mass561.04
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)CCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H19Cl2F6NO3S/c1-35(33,34)7-5-20(14-2-3-17(23)18(24)11-14)4-6-31(12-20)19(32)13-8-15(21(25,26)27)10-16(9-13)22(28,29)30/h2-3,8-11H,4-7,12H2,1H3
InChIKeyWBXKRCVGZBDWSU-UHFFFAOYSA-N
XLogP6.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.36
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone (CID 15542891) is [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone is CS(=O)(=O)CCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone?
The InChIKey is WBXKRCVGZBDWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F6NO3S/c1-35(33,34)7-5-20(14-2-3-17(23)18(24)11-14)4-6-31(12-20)19(32)13-8-15(21(25,26)27)10-16(9-13)22(28,29)30/h2-3,8-11H,4-7,12H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone has a molecular weight of 562.36 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 15542891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).