(3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

C17H18F6N2O3 — CID 93018072

IUPAC(3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H18F6N2O3/c1-28-3-2-24-15(27)11-6-14(26)25(9-11)8-10-4-12(16(18,19)20)7-13(5-10)17(21,22)23/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,24,27)/t11-/m0/s1
InChIKeyVXVBWVLAFWTYDE-NSHDSACASA-N
MW412.33 g/mol
LogP2.84
Rot. Bonds6

About (3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 93018072) has the molecular formula C17H18F6N2O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is (3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID93018072
Molecular FormulaC17H18F6N2O3
Molecular Weight412.33 g/mol
Exact Mass412.12
IUPAC Name(3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H18F6N2O3/c1-28-3-2-24-15(27)11-6-14(26)25(9-11)8-10-4-12(16(18,19)20)7-13(5-10)17(21,22)23/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,24,27)/t11-/m0/s1
InChIKeyVXVBWVLAFWTYDE-NSHDSACASA-N
XLogP2.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 52.84
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

(3S)-N-(2-methoxyethyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 25453547
(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 93018032
N-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4126186
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
CID 46172075
N-[[3-(methoxymethyl)phenyl]methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47041524
(3S)-N-(3-methoxypropyl)-5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93018135
N-(2-methoxyethyl)-1-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 113182494
(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 93018081
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 46109844
N-[[2-(methoxymethyl)phenyl]methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47040518
N-(2-amino-2-methylpropyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119627320
N-[4-(2-methoxyethoxy)phenyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55763241

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide (CID 93018072) is (3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide is COCCNC(=O)[C@H]1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of (3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VXVBWVLAFWTYDE-NSHDSACASA-N. The full InChI is InChI=1S/C17H18F6N2O3/c1-28-3-2-24-15(27)11-6-14(26)25(9-11)8-10-4-12(16(18,19)20)7-13(5-10)17(21,22)23/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,24,27)/t11-/m0/s1.
What are the key properties of (3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 412.33 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 93018072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).