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

C31H54F2N2O2 — CID 71244515

IUPAC(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopropyl]tetradec-2-enamide
SMILESCCCCCCCCCCC/C=C(/F)C(=O)N[C@H]1C[C@H]1NC(=O)/C(F)=C\CCCCCCCCCCC
InChIInChI=1S/C31H54F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-26(32)30(36)34-28-25-29(28)35-31(37)27(33)24-22-20-18-16-14-12-10-8-6-4-2/h23-24,28-29H,3-22,25H2,1-2H3,(H,34,36)(H,35,37)/b26-23+,27-24+/t28-,29+
InChIKeyBBRDKSSFTKNBMW-VMIGJDOCSA-N
MW524.78 g/mol
LogP8.91
Rot. Bonds24

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

(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopropyl]tetradec-2-enamide (PubChem CID 71244515) has the molecular formula C31H54F2N2O2 and a molecular weight of 524.78 g/mol. Its IUPAC name is (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopropyl]tetradec-2-enamide.

Molecular Properties

Compound Name(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopropyl]tetradec-2-enamide
PubChem CID71244515
Molecular FormulaC31H54F2N2O2
Molecular Weight524.78 g/mol
Exact Mass524.42
IUPAC Name(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopropyl]tetradec-2-enamide
SMILESCCCCCCCCCCC/C=C(/F)C(=O)N[C@H]1C[C@H]1NC(=O)/C(F)=C\CCCCCCCCCCC
InChIInChI=1S/C31H54F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-26(32)30(36)34-28-25-29(28)35-31(37)27(33)24-22-20-18-16-14-12-10-8-6-4-2/h23-24,28-29H,3-22,25H2,1-2H3,(H,34,36)(H,35,37)/b26-23+,27-24+/t28-,29+
InChIKeyBBRDKSSFTKNBMW-VMIGJDOCSA-N
XLogP8.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopropyl]tetradec-2-enamide?
The IUPAC name of (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopropyl]tetradec-2-enamide (CID 71244515) is (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopropyl]tetradec-2-enamide.
What is the SMILES notation for (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopropyl]tetradec-2-enamide?
The canonical SMILES for (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopropyl]tetradec-2-enamide is CCCCCCCCCCC/C=C(/F)C(=O)N[C@H]1C[C@H]1NC(=O)/C(F)=C\CCCCCCCCCCC.
What is the InChIKey of (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopropyl]tetradec-2-enamide?
The InChIKey is BBRDKSSFTKNBMW-VMIGJDOCSA-N. The full InChI is InChI=1S/C31H54F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-26(32)30(36)34-28-25-29(28)35-31(37)27(33)24-22-20-18-16-14-12-10-8-6-4-2/h23-24,28-29H,3-22,25H2,1-2H3,(H,34,36)(H,35,37)/b26-23+,27-24+/t28-,29+.
What are the key properties of (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopropyl]tetradec-2-enamide?
(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopropyl]tetradec-2-enamide has a molecular weight of 524.78 g/mol, XLogP of 8.91, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopropyl]tetradec-2-enamide is sourced from PubChem (CID 71244515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).