(E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid

C23H24F3NO2 — CID 88657950

IUPAC(E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(CC[C@@H](C)N2C[C@H]2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H24F3NO2/c1-15(12-22(28)29)18-10-8-17(9-11-18)7-6-16(2)27-14-21(27)19-4-3-5-20(13-19)23(24,25)26/h3-5,8-13,16,21H,6-7,14H2,1-2H3,(H,28,29)/b15-12+/t16-,21+,27?/m1/s1
InChIKeyOAOUBAUDMRNKNR-WCPGFEQESA-N
MW403.44 g/mol
LogP5.57
Rot. Bonds7

About (E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid

(E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid (PubChem CID 88657950) has the molecular formula C23H24F3NO2 and a molecular weight of 403.44 g/mol. Its IUPAC name is (E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid
PubChem CID88657950
Molecular FormulaC23H24F3NO2
Molecular Weight403.44 g/mol
Exact Mass403.18
IUPAC Name(E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(CC[C@@H](C)N2C[C@H]2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H24F3NO2/c1-15(12-22(28)29)18-10-8-17(9-11-18)7-6-16(2)27-14-21(27)19-4-3-5-20(13-19)23(24,25)26/h3-5,8-13,16,21H,6-7,14H2,1-2H3,(H,28,29)/b15-12+/t16-,21+,27?/m1/s1
InChIKeyOAOUBAUDMRNKNR-WCPGFEQESA-N
XLogP5.57
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid (CID 88657950) is (E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc(CC[C@@H](C)N2C[C@H]2c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid?
The InChIKey is OAOUBAUDMRNKNR-WCPGFEQESA-N. The full InChI is InChI=1S/C23H24F3NO2/c1-15(12-22(28)29)18-10-8-17(9-11-18)7-6-16(2)27-14-21(27)19-4-3-5-20(13-19)23(24,25)26/h3-5,8-13,16,21H,6-7,14H2,1-2H3,(H,28,29)/b15-12+/t16-,21+,27?/m1/s1.
What are the key properties of (E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid?
(E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid has a molecular weight of 403.44 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid is sourced from PubChem (CID 88657950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).