2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetic acid

C21H19F6NO4 — CID 10695397

IUPAC2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetic acid
SMILESO=C(O)CN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C21H19F6NO4/c22-20(23,24)15-8-13(9-16(10-15)21(25,26)27)12-32-19-18(14-4-2-1-3-5-14)28(6-7-31-19)11-17(29)30/h1-5,8-10,18-19H,6-7,11-12H2,(H,29,30)/t18?,19-/m1/s1
InChIKeyLEMUQYVGNWVOOC-MUMRKEEXSA-N
MW463.37 g/mol
LogP4.72
Rot. Bonds6

About 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetic acid

2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetic acid (PubChem CID 10695397) has the molecular formula C21H19F6NO4 and a molecular weight of 463.37 g/mol. Its IUPAC name is 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetic acid
PubChem CID10695397
Molecular FormulaC21H19F6NO4
Molecular Weight463.37 g/mol
Exact Mass463.12
IUPAC Name2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetic acid
SMILESO=C(O)CN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C21H19F6NO4/c22-20(23,24)15-8-13(9-16(10-15)21(25,26)27)12-32-19-18(14-4-2-1-3-5-14)28(6-7-31-19)11-17(29)30/h1-5,8-10,18-19H,6-7,11-12H2,(H,29,30)/t18?,19-/m1/s1
InChIKeyLEMUQYVGNWVOOC-MUMRKEEXSA-N
XLogP4.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetic acid (CID 10695397) is 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetic acid is O=C(O)CN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetic acid?
The InChIKey is LEMUQYVGNWVOOC-MUMRKEEXSA-N. The full InChI is InChI=1S/C21H19F6NO4/c22-20(23,24)15-8-13(9-16(10-15)21(25,26)27)12-32-19-18(14-4-2-1-3-5-14)28(6-7-31-19)11-17(29)30/h1-5,8-10,18-19H,6-7,11-12H2,(H,29,30)/t18?,19-/m1/s1.
What are the key properties of 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetic acid?
2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetic acid has a molecular weight of 463.37 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetic acid is sourced from PubChem (CID 10695397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).