4-[[(3S)-1-[3-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]quinoxalin-2-yl]piperidin-3-yl]methyl]morpholine

C23H30F3N5O — CID 167954677

IUPAC4-[[(3S)-1-[3-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]quinoxalin-2-yl]piperidin-3-yl]methyl]morpholine
SMILESFC(F)(F)[C@H]1CCN(c2nc3ccccc3nc2N2CCC[C@@H](CN3CCOCC3)C2)C1
InChIInChI=1S/C23H30F3N5O/c24-23(25,26)18-7-9-31(16-18)22-21(27-19-5-1-2-6-20(19)28-22)30-8-3-4-17(15-30)14-29-10-12-32-13-11-29/h1-2,5-6,17-18H,3-4,7-16H2/t17-,18-/m0/s1
InChIKeyFJAJWTDICATBHM-ROUUACIJSA-N
MW449.52 g/mol
LogP3.57
Rot. Bonds4

About 4-[[(3S)-1-[3-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]quinoxalin-2-yl]piperidin-3-yl]methyl]morpholine

4-[[(3S)-1-[3-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]quinoxalin-2-yl]piperidin-3-yl]methyl]morpholine (PubChem CID 167954677) has the molecular formula C23H30F3N5O and a molecular weight of 449.52 g/mol. Its IUPAC name is 4-[[(3S)-1-[3-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]quinoxalin-2-yl]piperidin-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(3S)-1-[3-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]quinoxalin-2-yl]piperidin-3-yl]methyl]morpholine
PubChem CID167954677
Molecular FormulaC23H30F3N5O
Molecular Weight449.52 g/mol
Exact Mass449.24
IUPAC Name4-[[(3S)-1-[3-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]quinoxalin-2-yl]piperidin-3-yl]methyl]morpholine
SMILESFC(F)(F)[C@H]1CCN(c2nc3ccccc3nc2N2CCC[C@@H](CN3CCOCC3)C2)C1
InChIInChI=1S/C23H30F3N5O/c24-23(25,26)18-7-9-31(16-18)22-21(27-19-5-1-2-6-20(19)28-22)30-8-3-4-17(15-30)14-29-10-12-32-13-11-29/h1-2,5-6,17-18H,3-4,7-16H2/t17-,18-/m0/s1
InChIKeyFJAJWTDICATBHM-ROUUACIJSA-N
XLogP3.57
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-[3-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]quinoxalin-2-yl]piperidin-3-yl]methyl]morpholine?
The IUPAC name of 4-[[(3S)-1-[3-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]quinoxalin-2-yl]piperidin-3-yl]methyl]morpholine (CID 167954677) is 4-[[(3S)-1-[3-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]quinoxalin-2-yl]piperidin-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(3S)-1-[3-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]quinoxalin-2-yl]piperidin-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[(3S)-1-[3-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]quinoxalin-2-yl]piperidin-3-yl]methyl]morpholine is FC(F)(F)[C@H]1CCN(c2nc3ccccc3nc2N2CCC[C@@H](CN3CCOCC3)C2)C1.
What is the InChIKey of 4-[[(3S)-1-[3-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]quinoxalin-2-yl]piperidin-3-yl]methyl]morpholine?
The InChIKey is FJAJWTDICATBHM-ROUUACIJSA-N. The full InChI is InChI=1S/C23H30F3N5O/c24-23(25,26)18-7-9-31(16-18)22-21(27-19-5-1-2-6-20(19)28-22)30-8-3-4-17(15-30)14-29-10-12-32-13-11-29/h1-2,5-6,17-18H,3-4,7-16H2/t17-,18-/m0/s1.
What are the key properties of 4-[[(3S)-1-[3-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]quinoxalin-2-yl]piperidin-3-yl]methyl]morpholine?
4-[[(3S)-1-[3-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]quinoxalin-2-yl]piperidin-3-yl]methyl]morpholine has a molecular weight of 449.52 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-[3-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]quinoxalin-2-yl]piperidin-3-yl]methyl]morpholine is sourced from PubChem (CID 167954677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).