(E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid

C21H21F3N2O5 — CID 151937619

IUPAC(E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid
SMILESO=C(O)/C=C/C[C@@H]1COCCN1c1cncc(OCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-6-4-15(5-7-18)13-30-19-10-17(11-25-12-19)26-8-9-29-14-16(26)2-1-3-20(27)28/h1,3-7,10-12,16H,2,8-9,13-14H2,(H,27,28)/b3-1+/t16-/m1/s1
InChIKeyTTZCOFYKMUIHCR-BCMPFUBYSA-N
MW438.40 g/mol
LogP3.80
Rot. Bonds8

About (E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid

(E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid (PubChem CID 151937619) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is (E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid
PubChem CID151937619
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Name(E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid
SMILESO=C(O)/C=C/C[C@@H]1COCCN1c1cncc(OCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-6-4-15(5-7-18)13-30-19-10-17(11-25-12-19)26-8-9-29-14-16(26)2-1-3-20(27)28/h1,3-7,10-12,16H,2,8-9,13-14H2,(H,27,28)/b3-1+/t16-/m1/s1
InChIKeyTTZCOFYKMUIHCR-BCMPFUBYSA-N
XLogP3.80
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid (CID 151937619) is (E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid is O=C(O)/C=C/C[C@@H]1COCCN1c1cncc(OCc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of (E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid?
The InChIKey is TTZCOFYKMUIHCR-BCMPFUBYSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-6-4-15(5-7-18)13-30-19-10-17(11-25-12-19)26-8-9-29-14-16(26)2-1-3-20(27)28/h1,3-7,10-12,16H,2,8-9,13-14H2,(H,27,28)/b3-1+/t16-/m1/s1.
What are the key properties of (E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid?
(E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid has a molecular weight of 438.40 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid is sourced from PubChem (CID 151937619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).