(3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one

C20H24F3N5O — CID 129251039

IUPAC(3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one
SMILESC[C@@H]1CNC[C@](N[C@@H]2CCN(C)C2=O)(c2ccc(C(F)(F)F)c3nccnc23)C1
InChIInChI=1S/C20H24F3N5O/c1-12-9-19(11-24-10-12,27-15-5-8-28(2)18(15)29)13-3-4-14(20(21,22)23)17-16(13)25-6-7-26-17/h3-4,6-7,12,15,24,27H,5,8-11H2,1-2H3/t12-,15+,19-/m0/s1
InChIKeyGAAXBILJOIJWSY-HGQUKEQDSA-N
MW407.44 g/mol
LogP2.29
Rot. Bonds3

About (3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one

(3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one (PubChem CID 129251039) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is (3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one
PubChem CID129251039
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name(3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one
SMILESC[C@@H]1CNC[C@](N[C@@H]2CCN(C)C2=O)(c2ccc(C(F)(F)F)c3nccnc23)C1
InChIInChI=1S/C20H24F3N5O/c1-12-9-19(11-24-10-12,27-15-5-8-28(2)18(15)29)13-3-4-14(20(21,22)23)17-16(13)25-6-7-26-17/h3-4,6-7,12,15,24,27H,5,8-11H2,1-2H3/t12-,15+,19-/m0/s1
InChIKeyGAAXBILJOIJWSY-HGQUKEQDSA-N
XLogP2.29
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one?
The IUPAC name of (3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one (CID 129251039) is (3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one is C[C@@H]1CNC[C@](N[C@@H]2CCN(C)C2=O)(c2ccc(C(F)(F)F)c3nccnc23)C1.
What is the InChIKey of (3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one?
The InChIKey is GAAXBILJOIJWSY-HGQUKEQDSA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-12-9-19(11-24-10-12,27-15-5-8-28(2)18(15)29)13-3-4-14(20(21,22)23)17-16(13)25-6-7-26-17/h3-4,6-7,12,15,24,27H,5,8-11H2,1-2H3/t12-,15+,19-/m0/s1.
What are the key properties of (3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one?
(3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one has a molecular weight of 407.44 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-3-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 129251039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).