(E)-5-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methylamino]pent-2-enoic acid

C20H17F6NO2 — CID 87447956

IUPAC(E)-5-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methylamino]pent-2-enoic acid
SMILESO=C(O)/C=C/CC(NCc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F6NO2/c21-19(22,23)15-8-4-13(5-9-15)12-27-17(2-1-3-18(28)29)14-6-10-16(11-7-14)20(24,25)26/h1,3-11,17,27H,2,12H2,(H,28,29)/b3-1+
InChIKeyKCPXFJMIKZAQGY-HNQUOIGGSA-N
MW417.35 g/mol
LogP5.59
Rot. Bonds7

About (E)-5-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methylamino]pent-2-enoic acid

(E)-5-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methylamino]pent-2-enoic acid (PubChem CID 87447956) has the molecular formula C20H17F6NO2 and a molecular weight of 417.35 g/mol. Its IUPAC name is (E)-5-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methylamino]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methylamino]pent-2-enoic acid
PubChem CID87447956
Molecular FormulaC20H17F6NO2
Molecular Weight417.35 g/mol
Exact Mass417.12
IUPAC Name(E)-5-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methylamino]pent-2-enoic acid
SMILESO=C(O)/C=C/CC(NCc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F6NO2/c21-19(22,23)15-8-4-13(5-9-15)12-27-17(2-1-3-18(28)29)14-6-10-16(11-7-14)20(24,25)26/h1,3-11,17,27H,2,12H2,(H,28,29)/b3-1+
InChIKeyKCPXFJMIKZAQGY-HNQUOIGGSA-N
XLogP5.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-5-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methylamino]pent-2-enoic acid?
The IUPAC name of (E)-5-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methylamino]pent-2-enoic acid (CID 87447956) is (E)-5-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methylamino]pent-2-enoic acid.
What is the SMILES notation for (E)-5-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methylamino]pent-2-enoic acid?
The canonical SMILES for (E)-5-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methylamino]pent-2-enoic acid is O=C(O)/C=C/CC(NCc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-5-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methylamino]pent-2-enoic acid?
The InChIKey is KCPXFJMIKZAQGY-HNQUOIGGSA-N. The full InChI is InChI=1S/C20H17F6NO2/c21-19(22,23)15-8-4-13(5-9-15)12-27-17(2-1-3-18(28)29)14-6-10-16(11-7-14)20(24,25)26/h1,3-11,17,27H,2,12H2,(H,28,29)/b3-1+.
What are the key properties of (E)-5-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methylamino]pent-2-enoic acid?
(E)-5-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methylamino]pent-2-enoic acid has a molecular weight of 417.35 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-(trifluoromethyl)phenyl]-5-[[4-(trifluoromethyl)phenyl]methylamino]pent-2-enoic acid is sourced from PubChem (CID 87447956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).