6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid

C25H27F6NO4 — CID 22860742

IUPAC6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid
SMILESO=C(O)CCCCCN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C25H27F6NO4/c26-24(27,28)19-13-17(14-20(15-19)25(29,30)31)16-36-23-22(18-7-3-1-4-8-18)32(11-12-35-23)10-6-2-5-9-21(33)34/h1,3-4,7-8,13-15,22-23H,2,5-6,9-12,16H2,(H,33,34)/t22?,23-/m1/s1
InChIKeyBJGPOQZAOCLNIE-OZAIVSQSSA-N
MW519.48 g/mol
LogP6.29
Rot. Bonds10

About 6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid

6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid (PubChem CID 22860742) has the molecular formula C25H27F6NO4 and a molecular weight of 519.48 g/mol. Its IUPAC name is 6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid
PubChem CID22860742
Molecular FormulaC25H27F6NO4
Molecular Weight519.48 g/mol
Exact Mass519.18
IUPAC Name6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid
SMILESO=C(O)CCCCCN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C25H27F6NO4/c26-24(27,28)19-13-17(14-20(15-19)25(29,30)31)16-36-23-22(18-7-3-1-4-8-18)32(11-12-35-23)10-6-2-5-9-21(33)34/h1,3-4,7-8,13-15,22-23H,2,5-6,9-12,16H2,(H,33,34)/t22?,23-/m1/s1
InChIKeyBJGPOQZAOCLNIE-OZAIVSQSSA-N
XLogP6.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid?
The IUPAC name of 6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid (CID 22860742) is 6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid.
What is the SMILES notation for 6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid?
The canonical SMILES for 6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid is O=C(O)CCCCCN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of 6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid?
The InChIKey is BJGPOQZAOCLNIE-OZAIVSQSSA-N. The full InChI is InChI=1S/C25H27F6NO4/c26-24(27,28)19-13-17(14-20(15-19)25(29,30)31)16-36-23-22(18-7-3-1-4-8-18)32(11-12-35-23)10-6-2-5-9-21(33)34/h1,3-4,7-8,13-15,22-23H,2,5-6,9-12,16H2,(H,33,34)/t22?,23-/m1/s1.
What are the key properties of 6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid?
6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid has a molecular weight of 519.48 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid is sourced from PubChem (CID 22860742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).