(3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C13H18F3N5O2 — CID 96512316

IUPAC(3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCc1nc([C@@H]2CN([C@@H]3CCN(CC(F)(F)F)C3=O)CCO2)n[nH]1
InChIInChI=1S/C13H18F3N5O2/c1-8-17-11(19-18-8)10-6-20(4-5-23-10)9-2-3-21(12(9)22)7-13(14,15)16/h9-10H,2-7H2,1H3,(H,17,18,19)/t9-,10+/m1/s1
InChIKeyALFGLCMUIBKTGN-ZJUUUORDSA-N
MW333.31 g/mol
LogP0.65
Rot. Bonds3

About (3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 96512316) has the molecular formula C13H18F3N5O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is (3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID96512316
Molecular FormulaC13H18F3N5O2
Molecular Weight333.31 g/mol
Exact Mass333.14
IUPAC Name(3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCc1nc([C@@H]2CN([C@@H]3CCN(CC(F)(F)F)C3=O)CCO2)n[nH]1
InChIInChI=1S/C13H18F3N5O2/c1-8-17-11(19-18-8)10-6-20(4-5-23-10)9-2-3-21(12(9)22)7-13(14,15)16/h9-10H,2-7H2,1H3,(H,17,18,19)/t9-,10+/m1/s1
InChIKeyALFGLCMUIBKTGN-ZJUUUORDSA-N
XLogP0.65
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 96512316) is (3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is Cc1nc([C@@H]2CN([C@@H]3CCN(CC(F)(F)F)C3=O)CCO2)n[nH]1.
What is the InChIKey of (3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is ALFGLCMUIBKTGN-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H18F3N5O2/c1-8-17-11(19-18-8)10-6-20(4-5-23-10)9-2-3-21(12(9)22)7-13(14,15)16/h9-10H,2-7H2,1H3,(H,17,18,19)/t9-,10+/m1/s1.
What are the key properties of (3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 333.31 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 96512316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).