(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide

C29H50F2N2O2 — CID 90381694

IUPAC(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide
SMILESCCCCCCCCCC/C=C(/F)C(=O)N[C@H]1C[C@H]1NC(=O)/C(F)=C\CCCCCCCCCC
InChIInChI=1S/C29H50F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-24(30)28(34)32-26-23-27(26)33-29(35)25(31)22-20-18-16-14-12-10-8-6-4-2/h21-22,26-27H,3-20,23H2,1-2H3,(H,32,34)(H,33,35)/b24-21+,25-22+/t26-,27+
InChIKeyCXUJFWGJBVGGNK-BCCQXOEQSA-N
MW496.73 g/mol
LogP8.13
Rot. Bonds22

About (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide

(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide (PubChem CID 90381694) has the molecular formula C29H50F2N2O2 and a molecular weight of 496.73 g/mol. Its IUPAC name is (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide.

Molecular Properties

Compound Name(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide
PubChem CID90381694
Molecular FormulaC29H50F2N2O2
Molecular Weight496.73 g/mol
Exact Mass496.38
IUPAC Name(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide
SMILESCCCCCCCCCC/C=C(/F)C(=O)N[C@H]1C[C@H]1NC(=O)/C(F)=C\CCCCCCCCCC
InChIInChI=1S/C29H50F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-24(30)28(34)32-26-23-27(26)33-29(35)25(31)22-20-18-16-14-12-10-8-6-4-2/h21-22,26-27H,3-20,23H2,1-2H3,(H,32,34)(H,33,35)/b24-21+,25-22+/t26-,27+
InChIKeyCXUJFWGJBVGGNK-BCCQXOEQSA-N
XLogP8.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide?
The IUPAC name of (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide (CID 90381694) is (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide.
What is the SMILES notation for (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide?
The canonical SMILES for (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide is CCCCCCCCCC/C=C(/F)C(=O)N[C@H]1C[C@H]1NC(=O)/C(F)=C\CCCCCCCCCC.
What is the InChIKey of (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide?
The InChIKey is CXUJFWGJBVGGNK-BCCQXOEQSA-N. The full InChI is InChI=1S/C29H50F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-24(30)28(34)32-26-23-27(26)33-29(35)25(31)22-20-18-16-14-12-10-8-6-4-2/h21-22,26-27H,3-20,23H2,1-2H3,(H,32,34)(H,33,35)/b24-21+,25-22+/t26-,27+.
What are the key properties of (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide?
(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide has a molecular weight of 496.73 g/mol, XLogP of 8.13, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide is sourced from PubChem (CID 90381694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).