3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

C25H30F3NO5 — CID 174335232

IUPAC3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(CN2CCC(CCO)(CCc3ccc(C(F)(F)F)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H30F3NO5/c1-32-20-14-18(15-21(33-2)22(20)34-3)16-29-12-10-24(11-13-30,23(29)31)9-8-17-4-6-19(7-5-17)25(26,27)28/h4-7,14-15,30H,8-13,16H2,1-3H3
InChIKeyAIXPEJOTUIVPBY-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.47
Rot. Bonds10

About 3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 174335232) has the molecular formula C25H30F3NO5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID174335232
Molecular FormulaC25H30F3NO5
Molecular Weight481.51 g/mol
Exact Mass481.21
IUPAC Name3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(CN2CCC(CCO)(CCc3ccc(C(F)(F)F)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H30F3NO5/c1-32-20-14-18(15-21(33-2)22(20)34-3)16-29-12-10-24(11-13-30,23(29)31)9-8-17-4-6-19(7-5-17)25(26,27)28/h4-7,14-15,30H,8-13,16H2,1-3H3
InChIKeyAIXPEJOTUIVPBY-UHFFFAOYSA-N
XLogP4.47
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 174335232) is 3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is COc1cc(CN2CCC(CCO)(CCc3ccc(C(F)(F)F)cc3)C2=O)cc(OC)c1OC.
What is the InChIKey of 3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is AIXPEJOTUIVPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO5/c1-32-20-14-18(15-21(33-2)22(20)34-3)16-29-12-10-24(11-13-30,23(29)31)9-8-17-4-6-19(7-5-17)25(26,27)28/h4-7,14-15,30H,8-13,16H2,1-3H3.
What are the key properties of 3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 481.51 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 174335232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).