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

C31H54F2N2O2 — CID 123500559

IUPAC2-fluoro-N-[3-(2-fluorododec-2-enoylamino)cyclopentyl]tetradec-2-enamide
SMILESCCCCCCCCCC=C(F)C(=O)NC1CCC(NC(=O)C(F)=CCCCCCCCCCCC)C1
InChIInChI=1S/C31H54F2N2O2/c1-3-5-7-9-11-13-14-16-18-20-22-29(33)31(37)35-27-24-23-26(25-27)34-30(36)28(32)21-19-17-15-12-10-8-6-4-2/h21-22,26-27H,3-20,23-25H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyUPTMOHBWSQPJEI-UHFFFAOYSA-N
MW524.78 g/mol
LogP8.91
Rot. Bonds22

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

2-fluoro-N-[3-(2-fluorododec-2-enoylamino)cyclopentyl]tetradec-2-enamide (PubChem CID 123500559) has the molecular formula C31H54F2N2O2 and a molecular weight of 524.78 g/mol. Its IUPAC name is 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)cyclopentyl]tetradec-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[3-(2-fluorododec-2-enoylamino)cyclopentyl]tetradec-2-enamide
PubChem CID123500559
Molecular FormulaC31H54F2N2O2
Molecular Weight524.78 g/mol
Exact Mass524.42
IUPAC Name2-fluoro-N-[3-(2-fluorododec-2-enoylamino)cyclopentyl]tetradec-2-enamide
SMILESCCCCCCCCCC=C(F)C(=O)NC1CCC(NC(=O)C(F)=CCCCCCCCCCCC)C1
InChIInChI=1S/C31H54F2N2O2/c1-3-5-7-9-11-13-14-16-18-20-22-29(33)31(37)35-27-24-23-26(25-27)34-30(36)28(32)21-19-17-15-12-10-8-6-4-2/h21-22,26-27H,3-20,23-25H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyUPTMOHBWSQPJEI-UHFFFAOYSA-N
XLogP8.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 58.91
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
(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
2-fluoro-N-[4-(2-fluorotridec-2-enoylamino)pentan-2-yl]tetradec-2-enamide
CID 123204443

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)cyclopentyl]tetradec-2-enamide?
The IUPAC name of 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)cyclopentyl]tetradec-2-enamide (CID 123500559) is 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)cyclopentyl]tetradec-2-enamide.
What is the SMILES notation for 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)cyclopentyl]tetradec-2-enamide?
The canonical SMILES for 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)cyclopentyl]tetradec-2-enamide is CCCCCCCCCC=C(F)C(=O)NC1CCC(NC(=O)C(F)=CCCCCCCCCCCC)C1.
What is the InChIKey of 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)cyclopentyl]tetradec-2-enamide?
The InChIKey is UPTMOHBWSQPJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54F2N2O2/c1-3-5-7-9-11-13-14-16-18-20-22-29(33)31(37)35-27-24-23-26(25-27)34-30(36)28(32)21-19-17-15-12-10-8-6-4-2/h21-22,26-27H,3-20,23-25H2,1-2H3,(H,34,36)(H,35,37).
What are the key properties of 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)cyclopentyl]tetradec-2-enamide?
2-fluoro-N-[3-(2-fluorododec-2-enoylamino)cyclopentyl]tetradec-2-enamide has a molecular weight of 524.78 g/mol, XLogP of 8.91, 22 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-fluorododec-2-enoylamino)cyclopentyl]tetradec-2-enamide is sourced from PubChem (CID 123500559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).