(3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one

C14H17F3N2O — CID 129481601

IUPAC(3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one
SMILESCCN(Cc1ccc(C(F)(F)F)cc1)[C@H]1CCNC1=O
InChIInChI=1S/C14H17F3N2O/c1-2-19(12-7-8-18-13(12)20)9-10-3-5-11(6-4-10)14(15,16)17/h3-6,12H,2,7-9H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyZMVGKTIUDYVXTK-LBPRGKRZSA-N
MW286.30 g/mol
LogP2.42
Rot. Bonds4

About (3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one

(3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one (PubChem CID 129481601) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is (3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one
PubChem CID129481601
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name(3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one
SMILESCCN(Cc1ccc(C(F)(F)F)cc1)[C@H]1CCNC1=O
InChIInChI=1S/C14H17F3N2O/c1-2-19(12-7-8-18-13(12)20)9-10-3-5-11(6-4-10)14(15,16)17/h3-6,12H,2,7-9H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyZMVGKTIUDYVXTK-LBPRGKRZSA-N
XLogP2.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Nebracetam
CID 65926
1-Benzyl-4-(isopropylamino)piperidine-4-carboxamide
CID 70573
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino}pentanamide
CID 23648300
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648301
N-benzyl-5-oxopyrrolidine-2-carboxamide
CID 3519775
Acetamide, N-benzyl-2-(1-pyrrolidinyl)-, hydrochloride
CID 2959243
1-Benzyl-4-(methylamino)piperidine-4-carboxamide
CID 96411
Smac peptido-mimetic 1
CID 11200722
3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-(1-phenylpropyl)propionamide
CID 11580945
Ksp-IA
CID 24901494
(R)-N-Benzyl-2-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 155213164
1-Pyrrolidineacetamide, N-[(2-fluorophenyl)methyl]-|A-methyl-2,5-dioxo-, (|AR)-
CID 155213179

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one (CID 129481601) is (3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one is CCN(Cc1ccc(C(F)(F)F)cc1)[C@H]1CCNC1=O.
What is the InChIKey of (3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one?
The InChIKey is ZMVGKTIUDYVXTK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-2-19(12-7-8-18-13(12)20)9-10-3-5-11(6-4-10)14(15,16)17/h3-6,12H,2,7-9H2,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of (3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one?
(3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one has a molecular weight of 286.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-2-one is sourced from PubChem (CID 129481601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).