4-[(3R)-3-methylmorpholin-4-yl]-6-[(2S)-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]piperidin-2-one

C21H28F3N3O2 — CID 163200013

IUPAC4-[(3R)-3-methylmorpholin-4-yl]-6-[(2S)-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]piperidin-2-one
SMILESC[C@@H]1COCCN1C1CC(=O)NC(N2CCC[C@H]2c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H28F3N3O2/c1-14-13-29-9-8-26(14)17-11-19(25-20(28)12-17)27-7-3-6-18(27)15-4-2-5-16(10-15)21(22,23)24/h2,4-5,10,14,17-19H,3,6-9,11-13H2,1H3,(H,25,28)/t14-,17?,18+,19?/m1/s1
InChIKeyCJYXUIBWMMDWRJ-SIBREGTBSA-N
MW411.47 g/mol
LogP3.17
Rot. Bonds3

About 4-[(3R)-3-methylmorpholin-4-yl]-6-[(2S)-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]piperidin-2-one

4-[(3R)-3-methylmorpholin-4-yl]-6-[(2S)-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]piperidin-2-one (PubChem CID 163200013) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-[(3R)-3-methylmorpholin-4-yl]-6-[(2S)-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]piperidin-2-one.

Molecular Properties

Compound Name4-[(3R)-3-methylmorpholin-4-yl]-6-[(2S)-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]piperidin-2-one
PubChem CID163200013
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name4-[(3R)-3-methylmorpholin-4-yl]-6-[(2S)-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]piperidin-2-one
SMILESC[C@@H]1COCCN1C1CC(=O)NC(N2CCC[C@H]2c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H28F3N3O2/c1-14-13-29-9-8-26(14)17-11-19(25-20(28)12-17)27-7-3-6-18(27)15-4-2-5-16(10-15)21(22,23)24/h2,4-5,10,14,17-19H,3,6-9,11-13H2,1H3,(H,25,28)/t14-,17?,18+,19?/m1/s1
InChIKeyCJYXUIBWMMDWRJ-SIBREGTBSA-N
XLogP3.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-methylmorpholin-4-yl]-6-[(2S)-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]piperidin-2-one?
The IUPAC name of 4-[(3R)-3-methylmorpholin-4-yl]-6-[(2S)-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]piperidin-2-one (CID 163200013) is 4-[(3R)-3-methylmorpholin-4-yl]-6-[(2S)-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]piperidin-2-one.
What is the SMILES notation for 4-[(3R)-3-methylmorpholin-4-yl]-6-[(2S)-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]piperidin-2-one?
The canonical SMILES for 4-[(3R)-3-methylmorpholin-4-yl]-6-[(2S)-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]piperidin-2-one is C[C@@H]1COCCN1C1CC(=O)NC(N2CCC[C@H]2c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[(3R)-3-methylmorpholin-4-yl]-6-[(2S)-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]piperidin-2-one?
The InChIKey is CJYXUIBWMMDWRJ-SIBREGTBSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c1-14-13-29-9-8-26(14)17-11-19(25-20(28)12-17)27-7-3-6-18(27)15-4-2-5-16(10-15)21(22,23)24/h2,4-5,10,14,17-19H,3,6-9,11-13H2,1H3,(H,25,28)/t14-,17?,18+,19?/m1/s1.
What are the key properties of 4-[(3R)-3-methylmorpholin-4-yl]-6-[(2S)-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]piperidin-2-one?
4-[(3R)-3-methylmorpholin-4-yl]-6-[(2S)-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]piperidin-2-one has a molecular weight of 411.47 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-methylmorpholin-4-yl]-6-[(2S)-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]piperidin-2-one is sourced from PubChem (CID 163200013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).