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

C20H26F3N5O — CID 129265166

IUPAC1-methyl-3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-ol
SMILESC[C@H]1C[C@@H](NC2CCN(C)C2O)CN(c2ccc(C(F)(F)F)c3nccnc23)C1
InChIInChI=1S/C20H26F3N5O/c1-12-9-13(26-15-5-8-27(2)19(15)29)11-28(10-12)16-4-3-14(20(21,22)23)17-18(16)25-7-6-24-17/h3-4,6-7,12-13,15,19,26,29H,5,8-11H2,1-2H3/t12-,13+,15?,19?/m0/s1
InChIKeyMJAJRCZAOFNMEV-FQAXOGHHSA-N
MW409.46 g/mol
LogP2.48
Rot. Bonds3

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

1-methyl-3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-ol (PubChem CID 129265166) has the molecular formula C20H26F3N5O and a molecular weight of 409.46 g/mol. Its IUPAC name is 1-methyl-3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-ol.

Molecular Properties

Compound Name1-methyl-3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-ol
PubChem CID129265166
Molecular FormulaC20H26F3N5O
Molecular Weight409.46 g/mol
Exact Mass409.21
IUPAC Name1-methyl-3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-ol
SMILESC[C@H]1C[C@@H](NC2CCN(C)C2O)CN(c2ccc(C(F)(F)F)c3nccnc23)C1
InChIInChI=1S/C20H26F3N5O/c1-12-9-13(26-15-5-8-27(2)19(15)29)11-28(10-12)16-4-3-14(20(21,22)23)17-18(16)25-7-6-24-17/h3-4,6-7,12-13,15,19,26,29H,5,8-11H2,1-2H3/t12-,13+,15?,19?/m0/s1
InChIKeyMJAJRCZAOFNMEV-FQAXOGHHSA-N
XLogP2.48
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-ol?
The IUPAC name of 1-methyl-3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-ol (CID 129265166) is 1-methyl-3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-ol.
What is the SMILES notation for 1-methyl-3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-ol?
The canonical SMILES for 1-methyl-3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-ol is C[C@H]1C[C@@H](NC2CCN(C)C2O)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.
What is the InChIKey of 1-methyl-3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-ol?
The InChIKey is MJAJRCZAOFNMEV-FQAXOGHHSA-N. The full InChI is InChI=1S/C20H26F3N5O/c1-12-9-13(26-15-5-8-27(2)19(15)29)11-28(10-12)16-4-3-14(20(21,22)23)17-18(16)25-7-6-24-17/h3-4,6-7,12-13,15,19,26,29H,5,8-11H2,1-2H3/t12-,13+,15?,19?/m0/s1.
What are the key properties of 1-methyl-3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-ol?
1-methyl-3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-ol has a molecular weight of 409.46 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]amino]pyrrolidin-2-ol is sourced from PubChem (CID 129265166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).