2-fluoro-N-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide

C32H56F2N2O2 — CID 123172848

IUPAC2-fluoro-N-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide
SMILESCCCCCCCCCCC=C(F)C(=O)NC1CCC(NC(=O)C(F)=CCCCCCCCCCCC)C1
InChIInChI=1S/C32H56F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-30(34)32(38)36-28-25-24-27(26-28)35-31(37)29(33)22-20-18-16-14-12-10-8-6-4-2/h22-23,27-28H,3-21,24-26H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyOBWZSSJRQNRHQM-UHFFFAOYSA-N
MW538.81 g/mol
LogP9.30
Rot. Bonds23

About 2-fluoro-N-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide

2-fluoro-N-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide (PubChem CID 123172848) has the molecular formula C32H56F2N2O2 and a molecular weight of 538.81 g/mol. Its IUPAC name is 2-fluoro-N-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide
PubChem CID123172848
Molecular FormulaC32H56F2N2O2
Molecular Weight538.81 g/mol
Exact Mass538.43
IUPAC Name2-fluoro-N-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide
SMILESCCCCCCCCCCC=C(F)C(=O)NC1CCC(NC(=O)C(F)=CCCCCCCCCCCC)C1
InChIInChI=1S/C32H56F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-30(34)32(38)36-28-25-24-27(26-28)35-31(37)29(33)22-20-18-16-14-12-10-8-6-4-2/h22-23,27-28H,3-21,24-26H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyOBWZSSJRQNRHQM-UHFFFAOYSA-N
XLogP9.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.81
LogP ≤ 59.30
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-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide?
The IUPAC name of 2-fluoro-N-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide (CID 123172848) is 2-fluoro-N-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide.
What is the SMILES notation for 2-fluoro-N-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide?
The canonical SMILES for 2-fluoro-N-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide is CCCCCCCCCCC=C(F)C(=O)NC1CCC(NC(=O)C(F)=CCCCCCCCCCCC)C1.
What is the InChIKey of 2-fluoro-N-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide?
The InChIKey is OBWZSSJRQNRHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-30(34)32(38)36-28-25-24-27(26-28)35-31(37)29(33)22-20-18-16-14-12-10-8-6-4-2/h22-23,27-28H,3-21,24-26H2,1-2H3,(H,35,37)(H,36,38).
What are the key properties of 2-fluoro-N-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide?
2-fluoro-N-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide has a molecular weight of 538.81 g/mol, XLogP of 9.30, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide is sourced from PubChem (CID 123172848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).