2-fluoro-N-[2-(2-fluorooct-2-enoylamino)cyclopentyl]non-2-enamide

C22H36F2N2O2 — CID 123525255

IUPAC2-fluoro-N-[2-(2-fluorooct-2-enoylamino)cyclopentyl]non-2-enamide
SMILESCCCCCC=C(F)C(=O)NC1CCCC1NC(=O)C(F)=CCCCCCC
InChIInChI=1S/C22H36F2N2O2/c1-3-5-7-9-11-14-18(24)22(28)26-20-16-12-15-19(20)25-21(27)17(23)13-10-8-6-4-2/h13-14,19-20H,3-12,15-16H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyLHRBWXSTYYXTPW-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.40
Rot. Bonds13

About 2-fluoro-N-[2-(2-fluorooct-2-enoylamino)cyclopentyl]non-2-enamide

2-fluoro-N-[2-(2-fluorooct-2-enoylamino)cyclopentyl]non-2-enamide (PubChem CID 123525255) has the molecular formula C22H36F2N2O2 and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-fluoro-N-[2-(2-fluorooct-2-enoylamino)cyclopentyl]non-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(2-fluorooct-2-enoylamino)cyclopentyl]non-2-enamide
PubChem CID123525255
Molecular FormulaC22H36F2N2O2
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Name2-fluoro-N-[2-(2-fluorooct-2-enoylamino)cyclopentyl]non-2-enamide
SMILESCCCCCC=C(F)C(=O)NC1CCCC1NC(=O)C(F)=CCCCCCC
InChIInChI=1S/C22H36F2N2O2/c1-3-5-7-9-11-14-18(24)22(28)26-20-16-12-15-19(20)25-21(27)17(23)13-10-8-6-4-2/h13-14,19-20H,3-12,15-16H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyLHRBWXSTYYXTPW-UHFFFAOYSA-N
XLogP5.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.40
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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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-[2-(2-fluorooct-2-enoylamino)cyclopentyl]non-2-enamide?
The IUPAC name of 2-fluoro-N-[2-(2-fluorooct-2-enoylamino)cyclopentyl]non-2-enamide (CID 123525255) is 2-fluoro-N-[2-(2-fluorooct-2-enoylamino)cyclopentyl]non-2-enamide.
What is the SMILES notation for 2-fluoro-N-[2-(2-fluorooct-2-enoylamino)cyclopentyl]non-2-enamide?
The canonical SMILES for 2-fluoro-N-[2-(2-fluorooct-2-enoylamino)cyclopentyl]non-2-enamide is CCCCCC=C(F)C(=O)NC1CCCC1NC(=O)C(F)=CCCCCCC.
What is the InChIKey of 2-fluoro-N-[2-(2-fluorooct-2-enoylamino)cyclopentyl]non-2-enamide?
The InChIKey is LHRBWXSTYYXTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2N2O2/c1-3-5-7-9-11-14-18(24)22(28)26-20-16-12-15-19(20)25-21(27)17(23)13-10-8-6-4-2/h13-14,19-20H,3-12,15-16H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 2-fluoro-N-[2-(2-fluorooct-2-enoylamino)cyclopentyl]non-2-enamide?
2-fluoro-N-[2-(2-fluorooct-2-enoylamino)cyclopentyl]non-2-enamide has a molecular weight of 398.54 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(2-fluorooct-2-enoylamino)cyclopentyl]non-2-enamide is sourced from PubChem (CID 123525255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).