(2S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one

C21H19F6NO3 — CID 71699996

IUPAC(2S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one
SMILESC[C@@H](O[C@@H]1OCCN(Cc2ccccc2)C1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6NO3/c1-13(15-9-16(20(22,23)24)11-17(10-15)21(25,26)27)31-19-18(29)28(7-8-30-19)12-14-5-3-2-4-6-14/h2-6,9-11,13,19H,7-8,12H2,1H3/t13-,19+/m1/s1
InChIKeyKVPJNHLVRGUYGQ-YJYMSZOUSA-N
MW447.38 g/mol
LogP5.19
Rot. Bonds5

About (2S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one

(2S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one (PubChem CID 71699996) has the molecular formula C21H19F6NO3 and a molecular weight of 447.38 g/mol. Its IUPAC name is (2S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one.

Molecular Properties

Compound Name(2S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one
PubChem CID71699996
Molecular FormulaC21H19F6NO3
Molecular Weight447.38 g/mol
Exact Mass447.13
IUPAC Name(2S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one
SMILESC[C@@H](O[C@@H]1OCCN(Cc2ccccc2)C1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6NO3/c1-13(15-9-16(20(22,23)24)11-17(10-15)21(25,26)27)31-19-18(29)28(7-8-30-19)12-14-5-3-2-4-6-14/h2-6,9-11,13,19H,7-8,12H2,1H3/t13-,19+/m1/s1
InChIKeyKVPJNHLVRGUYGQ-YJYMSZOUSA-N
XLogP5.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one?
The IUPAC name of (2S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one (CID 71699996) is (2S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one.
What is the SMILES notation for (2S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one?
The canonical SMILES for (2S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one is C[C@@H](O[C@@H]1OCCN(Cc2ccccc2)C1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one?
The InChIKey is KVPJNHLVRGUYGQ-YJYMSZOUSA-N. The full InChI is InChI=1S/C21H19F6NO3/c1-13(15-9-16(20(22,23)24)11-17(10-15)21(25,26)27)31-19-18(29)28(7-8-30-19)12-14-5-3-2-4-6-14/h2-6,9-11,13,19H,7-8,12H2,1H3/t13-,19+/m1/s1.
What are the key properties of (2S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one?
(2S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one has a molecular weight of 447.38 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one is sourced from PubChem (CID 71699996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).