2-(4-ethylsulfonylphenyl)-N-[4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide

C28H29F3N2O3S — CID 146298080

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C3CCC(c4ccc(C(F)(F)F)cc4)N3C)cc2)cc1
InChIInChI=1S/C28H29F3N2O3S/c1-3-37(35,36)24-14-4-19(5-15-24)18-27(34)32-23-12-8-21(9-13-23)26-17-16-25(33(26)2)20-6-10-22(11-7-20)28(29,30)31/h4-15,25-26H,3,16-18H2,1-2H3,(H,32,34)
InChIKeyMOUZXUGFDYJGML-UHFFFAOYSA-N
MW530.61 g/mol
LogP6.19
Rot. Bonds7

About 2-(4-ethylsulfonylphenyl)-N-[4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide (PubChem CID 146298080) has the molecular formula C28H29F3N2O3S and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide
PubChem CID146298080
Molecular FormulaC28H29F3N2O3S
Molecular Weight530.61 g/mol
Exact Mass530.19
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C3CCC(c4ccc(C(F)(F)F)cc4)N3C)cc2)cc1
InChIInChI=1S/C28H29F3N2O3S/c1-3-37(35,36)24-14-4-19(5-15-24)18-27(34)32-23-12-8-21(9-13-23)26-17-16-25(33(26)2)20-6-10-22(11-7-20)28(29,30)31/h4-15,25-26H,3,16-18H2,1-2H3,(H,32,34)
InChIKeyMOUZXUGFDYJGML-UHFFFAOYSA-N
XLogP6.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide (CID 146298080) is 2-(4-ethylsulfonylphenyl)-N-[4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C3CCC(c4ccc(C(F)(F)F)cc4)N3C)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide?
The InChIKey is MOUZXUGFDYJGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O3S/c1-3-37(35,36)24-14-4-19(5-15-24)18-27(34)32-23-12-8-21(9-13-23)26-17-16-25(33(26)2)20-6-10-22(11-7-20)28(29,30)31/h4-15,25-26H,3,16-18H2,1-2H3,(H,32,34).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide has a molecular weight of 530.61 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide is sourced from PubChem (CID 146298080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).