(Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide

C33H58F2N2O2 — CID 71244498

IUPAC(Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide
SMILESCCCCCCCCCCC/C=C(\F)C(=O)N[C@@H]1CC[C@H](NC(=O)/C(F)=C\CCCCCCCCCCC)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)/b30-23-,31-24+/t28-,29+/m1/s1
InChIKeyBDZDXUAYKMISQF-MGYHPRFASA-N
MW552.84 g/mol
LogP9.69
Rot. Bonds24

About (Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide

(Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide (PubChem CID 71244498) has the molecular formula C33H58F2N2O2 and a molecular weight of 552.84 g/mol. Its IUPAC name is (Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide.

Molecular Properties

Compound Name(Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide
PubChem CID71244498
Molecular FormulaC33H58F2N2O2
Molecular Weight552.84 g/mol
Exact Mass552.45
IUPAC Name(Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide
SMILESCCCCCCCCCCC/C=C(\F)C(=O)N[C@@H]1CC[C@H](NC(=O)/C(F)=C\CCCCCCCCCCC)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)/b30-23-,31-24+/t28-,29+/m1/s1
InChIKeyBDZDXUAYKMISQF-MGYHPRFASA-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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide?
The IUPAC name of (Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide (CID 71244498) is (Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide.
What is the SMILES notation for (Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide?
The canonical SMILES for (Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide is CCCCCCCCCCC/C=C(\F)C(=O)N[C@@H]1CC[C@H](NC(=O)/C(F)=C\CCCCCCCCCCC)C1.
What is the InChIKey of (Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide?
The InChIKey is BDZDXUAYKMISQF-MGYHPRFASA-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)/b30-23-,31-24+/t28-,29+/m1/s1.
What are the key properties of (Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide?
(Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]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 (Z)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide is sourced from PubChem (CID 71244498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).