2-fluoro-N-[3-(2-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide

C27H46F2N2O2 — CID 123331169

IUPAC2-fluoro-N-[3-(2-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide
SMILESCCCCCCCCC=C(F)C(=O)NC1CCC(NC(=O)C(F)=CCCCCCCCC)C1
InChIInChI=1S/C27H46F2N2O2/c1-3-5-7-9-11-13-15-17-24(28)26(32)30-22-19-20-23(21-22)31-27(33)25(29)18-16-14-12-10-8-6-4-2/h17-18,22-23H,3-16,19-21H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyIJWRHJHIDXBACW-UHFFFAOYSA-N
MW468.67 g/mol
LogP7.35
Rot. Bonds18

About 2-fluoro-N-[3-(2-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide

2-fluoro-N-[3-(2-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide (PubChem CID 123331169) has the molecular formula C27H46F2N2O2 and a molecular weight of 468.67 g/mol. Its IUPAC name is 2-fluoro-N-[3-(2-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[3-(2-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide
PubChem CID123331169
Molecular FormulaC27H46F2N2O2
Molecular Weight468.67 g/mol
Exact Mass468.35
IUPAC Name2-fluoro-N-[3-(2-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide
SMILESCCCCCCCCC=C(F)C(=O)NC1CCC(NC(=O)C(F)=CCCCCCCCC)C1
InChIInChI=1S/C27H46F2N2O2/c1-3-5-7-9-11-13-15-17-24(28)26(32)30-22-19-20-23(21-22)31-27(33)25(29)18-16-14-12-10-8-6-4-2/h17-18,22-23H,3-16,19-21H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyIJWRHJHIDXBACW-UHFFFAOYSA-N
XLogP7.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 57.35
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-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide?
The IUPAC name of 2-fluoro-N-[3-(2-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide (CID 123331169) is 2-fluoro-N-[3-(2-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide.
What is the SMILES notation for 2-fluoro-N-[3-(2-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide?
The canonical SMILES for 2-fluoro-N-[3-(2-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide is CCCCCCCCC=C(F)C(=O)NC1CCC(NC(=O)C(F)=CCCCCCCCC)C1.
What is the InChIKey of 2-fluoro-N-[3-(2-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide?
The InChIKey is IJWRHJHIDXBACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46F2N2O2/c1-3-5-7-9-11-13-15-17-24(28)26(32)30-22-19-20-23(21-22)31-27(33)25(29)18-16-14-12-10-8-6-4-2/h17-18,22-23H,3-16,19-21H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of 2-fluoro-N-[3-(2-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide?
2-fluoro-N-[3-(2-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide has a molecular weight of 468.67 g/mol, XLogP of 7.35, 18 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-fluoroundec-2-enoylamino)cyclopentyl]undec-2-enamide is sourced from PubChem (CID 123331169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).