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

C22H25F3N2O3 — CID 42164350

IUPAC(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(CNCC[C@H]2CCC(=O)N2Cc2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C22H25F3N2O3/c1-29-19-7-4-5-16(13-19)14-26-12-11-18-9-10-21(28)27(18)15-17-6-2-3-8-20(17)30-22(23,24)25/h2-8,13,18,26H,9-12,14-15H2,1H3/t18-/m1/s1
InChIKeyQPSNPGRYXOGQKQ-GOSISDBHSA-N
MW422.45 g/mol
LogP4.26
Rot. Bonds9

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

(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 42164350) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is (5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID42164350
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(CNCC[C@H]2CCC(=O)N2Cc2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C22H25F3N2O3/c1-29-19-7-4-5-16(13-19)14-26-12-11-18-9-10-21(28)27(18)15-17-6-2-3-8-20(17)30-22(23,24)25/h2-8,13,18,26H,9-12,14-15H2,1H3/t18-/m1/s1
InChIKeyQPSNPGRYXOGQKQ-GOSISDBHSA-N
XLogP4.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26280880
(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-phenylethyl)pyrrolidin-2-one
CID 26283248
(5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 42342765
(5R)-1-[2-(dimethylamino)ethyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 125163911
(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[(2S)-2-phenylpropyl]pyrrolidin-2-one
CID 26276309
(5S)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-propan-2-ylpyrrolidin-2-one
CID 26348735
1-[(2-chlorophenyl)methyl]-5-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45176405
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 26342827
(5S)-1-[2-(4-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 26343476
(5R)-5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
CID 42235949
(5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 26355058

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 42164350) is (5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1cccc(CNCC[C@H]2CCC(=O)N2Cc2ccccc2OC(F)(F)F)c1.
What is the InChIKey of (5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is QPSNPGRYXOGQKQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-29-19-7-4-5-16(13-19)14-26-12-11-18-9-10-21(28)27(18)15-17-6-2-3-8-20(17)30-22(23,24)25/h2-8,13,18,26H,9-12,14-15H2,1H3/t18-/m1/s1.
What are the key properties of (5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 422.45 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 42164350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).