2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide

C32H58F2N2O2 — CID 123204443

IUPAC2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide
SMILESCCCCCCCCCCC=C(F)C(=O)NC(C)CC(C)NC(=O)C(F)=CCCCCCCCCCCC
InChIInChI=1S/C32H58F2N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-30(34)32(38)36-28(4)26-27(3)35-31(37)29(33)24-22-20-18-16-14-12-10-8-6-2/h24-25,27-28H,5-23,26H2,1-4H3,(H,35,37)(H,36,38)
InChIKeyFRXFRMFWQKQBFY-UHFFFAOYSA-N
MW540.82 g/mol
LogP9.54
Rot. Bonds25

About 2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide

2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide (PubChem CID 123204443) has the molecular formula C32H58F2N2O2 and a molecular weight of 540.82 g/mol. Its IUPAC name is 2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide
PubChem CID123204443
Molecular FormulaC32H58F2N2O2
Molecular Weight540.82 g/mol
Exact Mass540.45
IUPAC Name2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide
SMILESCCCCCCCCCCC=C(F)C(=O)NC(C)CC(C)NC(=O)C(F)=CCCCCCCCCCCC
InChIInChI=1S/C32H58F2N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-30(34)32(38)36-28(4)26-27(3)35-31(37)29(33)24-22-20-18-16-14-12-10-8-6-2/h24-25,27-28H,5-23,26H2,1-4H3,(H,35,37)(H,36,38)
InChIKeyFRXFRMFWQKQBFY-UHFFFAOYSA-N
XLogP9.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.82
LogP ≤ 59.54
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 2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide?
The IUPAC name of 2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide (CID 123204443) is 2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide.
What is the SMILES notation for 2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide?
The canonical SMILES for 2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide is CCCCCCCCCCC=C(F)C(=O)NC(C)CC(C)NC(=O)C(F)=CCCCCCCCCCCC.
What is the InChIKey of 2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide?
The InChIKey is FRXFRMFWQKQBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58F2N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-30(34)32(38)36-28(4)26-27(3)35-31(37)29(33)24-22-20-18-16-14-12-10-8-6-2/h24-25,27-28H,5-23,26H2,1-4H3,(H,35,37)(H,36,38).
What are the key properties of 2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide?
2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide has a molecular weight of 540.82 g/mol, XLogP of 9.54, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide is sourced from PubChem (CID 123204443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).