2-fluoro-N-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide

C33H58F2N2O2 — CID 123519449

IUPAC2-fluoro-N-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide
SMILESCCCCCCCCCCCC=C(F)C(=O)N[C@@H]1CC[C@H](NC(=O)C(F)=CCCCCCCCCCCC)C1
InChIInChI=1S/C33H58F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-30(34)32(38)36-28-25-26-29(27-28)37-33(39)31(35)24-22-20-18-16-14-12-10-8-6-4-2/h23-24,28-29H,3-22,25-27H2,1-2H3,(H,36,38)(H,37,39)/t28-,29+
InChIKeyBDZDXUAYKMISQF-ISILISOKSA-N
MW552.84 g/mol
LogP9.69
Rot. Bonds24

About 2-fluoro-N-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide

2-fluoro-N-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide (PubChem CID 123519449) has the molecular formula C33H58F2N2O2 and a molecular weight of 552.84 g/mol. Its IUPAC name is 2-fluoro-N-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide
PubChem CID123519449
Molecular FormulaC33H58F2N2O2
Molecular Weight552.84 g/mol
Exact Mass552.45
IUPAC Name2-fluoro-N-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide
SMILESCCCCCCCCCCCC=C(F)C(=O)N[C@@H]1CC[C@H](NC(=O)C(F)=CCCCCCCCCCCC)C1
InChIInChI=1S/C33H58F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-30(34)32(38)36-28-25-26-29(27-28)37-33(39)31(35)24-22-20-18-16-14-12-10-8-6-4-2/h23-24,28-29H,3-22,25-27H2,1-2H3,(H,36,38)(H,37,39)/t28-,29+
InChIKeyBDZDXUAYKMISQF-ISILISOKSA-N
XLogP9.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.84
LogP ≤ 59.69
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-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide with MolForge

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Launch Full Analysis

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-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide?
The IUPAC name of 2-fluoro-N-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide (CID 123519449) is 2-fluoro-N-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide.
What is the SMILES notation for 2-fluoro-N-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide?
The canonical SMILES for 2-fluoro-N-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide is CCCCCCCCCCCC=C(F)C(=O)N[C@@H]1CC[C@H](NC(=O)C(F)=CCCCCCCCCCCC)C1.
What is the InChIKey of 2-fluoro-N-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide?
The InChIKey is BDZDXUAYKMISQF-ISILISOKSA-N. The full InChI is InChI=1S/C33H58F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-30(34)32(38)36-28-25-26-29(27-28)37-33(39)31(35)24-22-20-18-16-14-12-10-8-6-4-2/h23-24,28-29H,3-22,25-27H2,1-2H3,(H,36,38)(H,37,39)/t28-,29+.
What are the key properties of 2-fluoro-N-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide?
2-fluoro-N-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide has a molecular weight of 552.84 g/mol, XLogP of 9.69, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1R,3S)-3-(2-fluorotetradec-2-enoylamino)cyclopentyl]tetradec-2-enamide is sourced from PubChem (CID 123519449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).