(E)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine

C26H24F3NO4 — CID 51037374

IUPAC(E)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine
SMILESC[C@@H](NC/C=C/c1cccc(C(F)(F)F)c1)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H20F3N.C4H4O4/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;5-3(6)1-2-4(7)8/h2-13,15-16,26H,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b8-6+;2-1+/t16-;/m1./s1
InChIKeyPIMFTUMTNPXVKP-VGVAQEFBSA-N
MW471.48 g/mol
LogP5.93
Rot. Bonds7

About (E)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine

(E)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine (PubChem CID 51037374) has the molecular formula C26H24F3NO4 and a molecular weight of 471.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine
PubChem CID51037374
Molecular FormulaC26H24F3NO4
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Name(E)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine
SMILESC[C@@H](NC/C=C/c1cccc(C(F)(F)F)c1)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H20F3N.C4H4O4/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;5-3(6)1-2-4(7)8/h2-13,15-16,26H,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b8-6+;2-1+/t16-;/m1./s1
InChIKeyPIMFTUMTNPXVKP-VGVAQEFBSA-N
XLogP5.93
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine (CID 51037374) is (E)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine is C[C@@H](NC/C=C/c1cccc(C(F)(F)F)c1)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine?
The InChIKey is PIMFTUMTNPXVKP-VGVAQEFBSA-N. The full InChI is InChI=1S/C22H20F3N.C4H4O4/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;5-3(6)1-2-4(7)8/h2-13,15-16,26H,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b8-6+;2-1+/t16-;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine?
(E)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine has a molecular weight of 471.48 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine is sourced from PubChem (CID 51037374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).