(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopropyl]-14-hydroxytetradec-2-enamide

C31H54F2N2O4 — CID 71244535

IUPAC(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopropyl]-14-hydroxytetradec-2-enamide
SMILESO=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCCO)/C(F)=C/CCCCCCCCCCCO
InChIInChI=1S/C31H54F2N2O4/c32-26(21-17-13-9-5-1-3-7-11-15-19-23-36)30(38)34-28-25-29(28)35-31(39)27(33)22-18-14-10-6-2-4-8-12-16-20-24-37/h21-22,28-29,36-37H,1-20,23-25H2,(H,34,38)(H,35,39)/b26-21-,27-22-/t28-,29+
InChIKeyPMYORXIZDDODJV-MMDRYJRASA-N
MW556.78 g/mol
LogP6.85
Rot. Bonds26

About (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopropyl]-14-hydroxytetradec-2-enamide

(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopropyl]-14-hydroxytetradec-2-enamide (PubChem CID 71244535) has the molecular formula C31H54F2N2O4 and a molecular weight of 556.78 g/mol. Its IUPAC name is (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopropyl]-14-hydroxytetradec-2-enamide.

Molecular Properties

Compound Name(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopropyl]-14-hydroxytetradec-2-enamide
PubChem CID71244535
Molecular FormulaC31H54F2N2O4
Molecular Weight556.78 g/mol
Exact Mass556.41
IUPAC Name(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopropyl]-14-hydroxytetradec-2-enamide
SMILESO=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCCO)/C(F)=C/CCCCCCCCCCCO
InChIInChI=1S/C31H54F2N2O4/c32-26(21-17-13-9-5-1-3-7-11-15-19-23-36)30(38)34-28-25-29(28)35-31(39)27(33)22-18-14-10-6-2-4-8-12-16-20-24-37/h21-22,28-29,36-37H,1-20,23-25H2,(H,34,38)(H,35,39)/b26-21-,27-22-/t28-,29+
InChIKeyPMYORXIZDDODJV-MMDRYJRASA-N
XLogP6.85
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopropyl]-14-hydroxytetradec-2-enamide?
The IUPAC name of (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopropyl]-14-hydroxytetradec-2-enamide (CID 71244535) is (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopropyl]-14-hydroxytetradec-2-enamide.
What is the SMILES notation for (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopropyl]-14-hydroxytetradec-2-enamide?
The canonical SMILES for (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopropyl]-14-hydroxytetradec-2-enamide is O=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCCO)/C(F)=C/CCCCCCCCCCCO.
What is the InChIKey of (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopropyl]-14-hydroxytetradec-2-enamide?
The InChIKey is PMYORXIZDDODJV-MMDRYJRASA-N. The full InChI is InChI=1S/C31H54F2N2O4/c32-26(21-17-13-9-5-1-3-7-11-15-19-23-36)30(38)34-28-25-29(28)35-31(39)27(33)22-18-14-10-6-2-4-8-12-16-20-24-37/h21-22,28-29,36-37H,1-20,23-25H2,(H,34,38)(H,35,39)/b26-21-,27-22-/t28-,29+.
What are the key properties of (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopropyl]-14-hydroxytetradec-2-enamide?
(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopropyl]-14-hydroxytetradec-2-enamide has a molecular weight of 556.78 g/mol, XLogP of 6.85, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopropyl]-14-hydroxytetradec-2-enamide is sourced from PubChem (CID 71244535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).