2-fluoro-N-[3-(2-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide

C43H78F2N2O2 — CID 123689191

IUPAC2-fluoro-N-[3-(2-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide
SMILESCCCCCCCCCCCCCCCCC=C(F)C(=O)NC1CCC(NC(=O)C(F)=CCCCCCCCCCCCCCCCC)C1
InChIInChI=1S/C43H78F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42(48)46-38-35-36-39(37-38)47-43(49)41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,38-39H,3-32,35-37H2,1-2H3,(H,46,48)(H,47,49)
InChIKeyBBKUMXMRRBIXBA-UHFFFAOYSA-N
MW693.10 g/mol
LogP13.59
Rot. Bonds34

About 2-fluoro-N-[3-(2-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide

2-fluoro-N-[3-(2-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide (PubChem CID 123689191) has the molecular formula C43H78F2N2O2 and a molecular weight of 693.10 g/mol. Its IUPAC name is 2-fluoro-N-[3-(2-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[3-(2-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide
PubChem CID123689191
Molecular FormulaC43H78F2N2O2
Molecular Weight693.10 g/mol
Exact Mass692.60
IUPAC Name2-fluoro-N-[3-(2-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide
SMILESCCCCCCCCCCCCCCCCC=C(F)C(=O)NC1CCC(NC(=O)C(F)=CCCCCCCCCCCCCCCCC)C1
InChIInChI=1S/C43H78F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42(48)46-38-35-36-39(37-38)47-43(49)41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,38-39H,3-32,35-37H2,1-2H3,(H,46,48)(H,47,49)
InChIKeyBBKUMXMRRBIXBA-UHFFFAOYSA-N
XLogP13.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.10
LogP ≤ 513.59
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'}

Analyze 2-fluoro-N-[3-(2-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide with MolForge

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Related Compounds

(Z)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide
CID 71244459
(E)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide
CID 71244479
(Z)-2-fluoro-N-[(1R,3S)-3-[[(Z)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide
CID 71244497
(Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide
CID 71244498
(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopropyl]tetradec-2-enamide
CID 71244515
(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide
CID 71511743
(Z)-2-fluoro-N-[(1R,2S)-2-[[(3Z)-3-fluoropentadeca-1,3-dien-2-yl]amino]cyclopentyl]tetradec-2-enamide
CID 89399905
(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide
CID 90381694
(Z)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide
CID 90381696
(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluorotridec-2-enoyl]amino]cyclopropyl]tridec-2-enamide
CID 90381700
2-fluoro-N-[3-(2-fluorotridec-2-enoylamino)cyclopentyl]tetradec-2-enamide
CID 123172848
2-fluoro-N-[2-(2-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide
CID 123180887

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-(2-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide?
The IUPAC name of 2-fluoro-N-[3-(2-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide (CID 123689191) is 2-fluoro-N-[3-(2-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide.
What is the SMILES notation for 2-fluoro-N-[3-(2-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide?
The canonical SMILES for 2-fluoro-N-[3-(2-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide is CCCCCCCCCCCCCCCCC=C(F)C(=O)NC1CCC(NC(=O)C(F)=CCCCCCCCCCCCCCCCC)C1.
What is the InChIKey of 2-fluoro-N-[3-(2-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide?
The InChIKey is BBKUMXMRRBIXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42(48)46-38-35-36-39(37-38)47-43(49)41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,38-39H,3-32,35-37H2,1-2H3,(H,46,48)(H,47,49).
What are the key properties of 2-fluoro-N-[3-(2-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide?
2-fluoro-N-[3-(2-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide has a molecular weight of 693.10 g/mol, XLogP of 13.59, 34 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-fluorononadec-2-enoylamino)cyclopentyl]nonadec-2-enamide is sourced from PubChem (CID 123689191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).