1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one

C18H21F3N4O — CID 124699954

IUPAC1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
SMILESCn1cncc1CN[C@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N4O/c1-24-12-22-9-15(24)10-23-16(11-25-7-3-6-17(25)26)13-4-2-5-14(8-13)18(19,20)21/h2,4-5,8-9,12,16,23H,3,6-7,10-11H2,1H3/t16-/m1/s1
InChIKeyILSFVGVMAKRFFK-MRXNPFEDSA-N
MW366.39 g/mol
LogP2.89
Rot. Bonds6

About 1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one

1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one (PubChem CID 124699954) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
PubChem CID124699954
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
SMILESCn1cncc1CN[C@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N4O/c1-24-12-22-9-15(24)10-23-16(11-25-7-3-6-17(25)26)13-4-2-5-14(8-13)18(19,20)21/h2,4-5,8-9,12,16,23H,3,6-7,10-11H2,1H3/t16-/m1/s1
InChIKeyILSFVGVMAKRFFK-MRXNPFEDSA-N
XLogP2.89
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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6-((2-(1H-Imidazol-5-yl)ethyl)amino)-N-(4-(trifluoromethyl)phenyl)heptanamide
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4-[[5-[[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
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4-{5-[(2-Oxo-1-phenethyl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one (CID 124699954) is 1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one is Cn1cncc1CN[C@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The InChIKey is ILSFVGVMAKRFFK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-24-12-22-9-15(24)10-23-16(11-25-7-3-6-17(25)26)13-4-2-5-14(8-13)18(19,20)21/h2,4-5,8-9,12,16,23H,3,6-7,10-11H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one has a molecular weight of 366.39 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(3-methylimidazol-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 124699954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).