(5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one

C23H27F3N2O2 — CID 42342765

IUPAC(5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
SMILESCOc1cccc(CCN2C(=O)CC[C@@H]2CCNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H27F3N2O2/c1-30-21-7-3-4-17(15-21)11-13-28-20(8-9-22(28)29)10-12-27-16-18-5-2-6-19(14-18)23(24,25)26/h2-7,14-15,20,27H,8-13,16H2,1H3/t20-/m1/s1
InChIKeyKTUZAOLQHZBKLI-HXUWFJFHSA-N
MW420.48 g/mol
LogP4.43
Rot. Bonds9

About (5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one

(5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one (PubChem CID 42342765) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is (5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
PubChem CID42342765
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name(5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
SMILESCOc1cccc(CCN2C(=O)CC[C@@H]2CCNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H27F3N2O2/c1-30-21-7-3-4-17(15-21)11-13-28-20(8-9-22(28)29)10-12-27-16-18-5-2-6-19(14-18)23(24,25)26/h2-7,14-15,20,27H,8-13,16H2,1H3/t20-/m1/s1
InChIKeyKTUZAOLQHZBKLI-HXUWFJFHSA-N
XLogP4.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5S)-1-[2-(4-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 26343476
(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 26283248
(5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one
CID 125164340
1-(2-thiophen-2-ylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 45227087
(5R)-1-[2-(dimethylamino)ethyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 125163911
(5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 26355058
(5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 26355055
(5R)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 26358563
1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 45247590
(5R)-1-[(4-chlorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26356442
(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 42164350
(5R)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26280880

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one (CID 42342765) is (5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one is COc1cccc(CCN2C(=O)CC[C@@H]2CCNCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one?
The InChIKey is KTUZAOLQHZBKLI-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-30-21-7-3-4-17(15-21)11-13-28-20(8-9-22(28)29)10-12-27-16-18-5-2-6-19(14-18)23(24,25)26/h2-7,14-15,20,27H,8-13,16H2,1H3/t20-/m1/s1.
What are the key properties of (5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one?
(5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one has a molecular weight of 420.48 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 42342765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).