(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-12-hydroxydodec-2-enoyl]amino]cyclopropyl]-12-hydroxydodec-2-enamide

C27H46F2N2O4 — CID 71244525

IUPAC(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-12-hydroxydodec-2-enoyl]amino]cyclopropyl]-12-hydroxydodec-2-enamide
SMILESO=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C/CCCCCCCCCO)/C(F)=C/CCCCCCCCCO
InChIInChI=1S/C27H46F2N2O4/c28-22(17-13-9-5-1-3-7-11-15-19-32)26(34)30-24-21-25(24)31-27(35)23(29)18-14-10-6-2-4-8-12-16-20-33/h17-18,24-25,32-33H,1-16,19-21H2,(H,30,34)(H,31,35)/b22-17-,23-18-/t24-,25+
InChIKeyJKNQUEGBZFLFDP-MSYVXVDJSA-N
MW500.67 g/mol
LogP5.29
Rot. Bonds22

About (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-12-hydroxydodec-2-enoyl]amino]cyclopropyl]-12-hydroxydodec-2-enamide

(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-12-hydroxydodec-2-enoyl]amino]cyclopropyl]-12-hydroxydodec-2-enamide (PubChem CID 71244525) has the molecular formula C27H46F2N2O4 and a molecular weight of 500.67 g/mol. Its IUPAC name is (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-12-hydroxydodec-2-enoyl]amino]cyclopropyl]-12-hydroxydodec-2-enamide.

Molecular Properties

Compound Name(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-12-hydroxydodec-2-enoyl]amino]cyclopropyl]-12-hydroxydodec-2-enamide
PubChem CID71244525
Molecular FormulaC27H46F2N2O4
Molecular Weight500.67 g/mol
Exact Mass500.34
IUPAC Name(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-12-hydroxydodec-2-enoyl]amino]cyclopropyl]-12-hydroxydodec-2-enamide
SMILESO=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C/CCCCCCCCCO)/C(F)=C/CCCCCCCCCO
InChIInChI=1S/C27H46F2N2O4/c28-22(17-13-9-5-1-3-7-11-15-19-32)26(34)30-24-21-25(24)31-27(35)23(29)18-14-10-6-2-4-8-12-16-20-33/h17-18,24-25,32-33H,1-16,19-21H2,(H,30,34)(H,31,35)/b22-17-,23-18-/t24-,25+
InChIKeyJKNQUEGBZFLFDP-MSYVXVDJSA-N
XLogP5.29
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 55.29
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-[(1R,2S)-2-[[(Z)-2-fluoro-12-hydroxydodec-2-enoyl]amino]cyclopropyl]-12-hydroxydodec-2-enamide?
The IUPAC name of (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-12-hydroxydodec-2-enoyl]amino]cyclopropyl]-12-hydroxydodec-2-enamide (CID 71244525) is (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-12-hydroxydodec-2-enoyl]amino]cyclopropyl]-12-hydroxydodec-2-enamide.
What is the SMILES notation for (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-12-hydroxydodec-2-enoyl]amino]cyclopropyl]-12-hydroxydodec-2-enamide?
The canonical SMILES for (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-12-hydroxydodec-2-enoyl]amino]cyclopropyl]-12-hydroxydodec-2-enamide is O=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C/CCCCCCCCCO)/C(F)=C/CCCCCCCCCO.
What is the InChIKey of (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-12-hydroxydodec-2-enoyl]amino]cyclopropyl]-12-hydroxydodec-2-enamide?
The InChIKey is JKNQUEGBZFLFDP-MSYVXVDJSA-N. The full InChI is InChI=1S/C27H46F2N2O4/c28-22(17-13-9-5-1-3-7-11-15-19-32)26(34)30-24-21-25(24)31-27(35)23(29)18-14-10-6-2-4-8-12-16-20-33/h17-18,24-25,32-33H,1-16,19-21H2,(H,30,34)(H,31,35)/b22-17-,23-18-/t24-,25+.
What are the key properties of (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-12-hydroxydodec-2-enoyl]amino]cyclopropyl]-12-hydroxydodec-2-enamide?
(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-12-hydroxydodec-2-enoyl]amino]cyclopropyl]-12-hydroxydodec-2-enamide has a molecular weight of 500.67 g/mol, XLogP of 5.29, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-12-hydroxydodec-2-enoyl]amino]cyclopropyl]-12-hydroxydodec-2-enamide is sourced from PubChem (CID 71244525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).