(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopentyl]-18-hydroxyoctadec-2-enamide

C41H74F2N2O4 — CID 71244503

IUPAC(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopentyl]-18-hydroxyoctadec-2-enamide
SMILESO=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCCCCCCO)/C(F)=C/CCCCCCCCCCCCCCCO
InChIInChI=1S/C41H74F2N2O4/c42-36(30-25-21-17-13-9-5-1-3-7-11-15-19-23-27-34-46)40(48)44-38-32-29-33-39(38)45-41(49)37(43)31-26-22-18-14-10-6-2-4-8-12-16-20-24-28-35-47/h30-31,38-39,46-47H,1-29,32-35H2,(H,44,48)(H,45,49)/b36-30-,37-31-/t38-,39+
InChIKeyHKNOEIBKCGMDED-TXMRIBTDSA-N
MW697.05 g/mol
LogP10.75
Rot. Bonds34

About (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopentyl]-18-hydroxyoctadec-2-enamide

(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopentyl]-18-hydroxyoctadec-2-enamide (PubChem CID 71244503) has the molecular formula C41H74F2N2O4 and a molecular weight of 697.05 g/mol. Its IUPAC name is (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopentyl]-18-hydroxyoctadec-2-enamide.

Molecular Properties

Compound Name(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopentyl]-18-hydroxyoctadec-2-enamide
PubChem CID71244503
Molecular FormulaC41H74F2N2O4
Molecular Weight697.05 g/mol
Exact Mass696.56
IUPAC Name(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopentyl]-18-hydroxyoctadec-2-enamide
SMILESO=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCCCCCCO)/C(F)=C/CCCCCCCCCCCCCCCO
InChIInChI=1S/C41H74F2N2O4/c42-36(30-25-21-17-13-9-5-1-3-7-11-15-19-23-27-34-46)40(48)44-38-32-29-33-39(38)45-41(49)37(43)31-26-22-18-14-10-6-2-4-8-12-16-20-24-28-35-47/h30-31,38-39,46-47H,1-29,32-35H2,(H,44,48)(H,45,49)/b36-30-,37-31-/t38-,39+
InChIKeyHKNOEIBKCGMDED-TXMRIBTDSA-N
XLogP10.75
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.05
LogP ≤ 510.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopentyl]-18-hydroxyoctadec-2-enamide?
The IUPAC name of (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopentyl]-18-hydroxyoctadec-2-enamide (CID 71244503) is (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopentyl]-18-hydroxyoctadec-2-enamide.
What is the SMILES notation for (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopentyl]-18-hydroxyoctadec-2-enamide?
The canonical SMILES for (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopentyl]-18-hydroxyoctadec-2-enamide is O=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCCCCCCO)/C(F)=C/CCCCCCCCCCCCCCCO.
What is the InChIKey of (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopentyl]-18-hydroxyoctadec-2-enamide?
The InChIKey is HKNOEIBKCGMDED-TXMRIBTDSA-N. The full InChI is InChI=1S/C41H74F2N2O4/c42-36(30-25-21-17-13-9-5-1-3-7-11-15-19-23-27-34-46)40(48)44-38-32-29-33-39(38)45-41(49)37(43)31-26-22-18-14-10-6-2-4-8-12-16-20-24-28-35-47/h30-31,38-39,46-47H,1-29,32-35H2,(H,44,48)(H,45,49)/b36-30-,37-31-/t38-,39+.
What are the key properties of (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopentyl]-18-hydroxyoctadec-2-enamide?
(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopentyl]-18-hydroxyoctadec-2-enamide has a molecular weight of 697.05 g/mol, XLogP of 10.75, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopentyl]-18-hydroxyoctadec-2-enamide is sourced from PubChem (CID 71244503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).