(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide

C31H50F2N2O6 — CID 71244543

IUPAC(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide
SMILESO=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C/CCCCCOC1CCCCO1)/C(F)=C/CCCCCOC1CCCCO1
InChIInChI=1S/C31H50F2N2O6/c32-24(14-5-1-3-9-20-38-28-18-7-11-22-40-28)30(36)34-26-16-13-17-27(26)35-31(37)25(33)15-6-2-4-10-21-39-29-19-8-12-23-41-29/h14-15,26-29H,1-13,16-23H2,(H,34,36)(H,35,37)/b24-14-,25-15-/t26-,27+,28?,29?
InChIKeyITUVOWRZXQVZJQ-GPYPVXMLSA-N
MW584.75 g/mol
LogP6.05
Rot. Bonds18

About (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide

(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide (PubChem CID 71244543) has the molecular formula C31H50F2N2O6 and a molecular weight of 584.75 g/mol. Its IUPAC name is (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide.

Molecular Properties

Compound Name(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide
PubChem CID71244543
Molecular FormulaC31H50F2N2O6
Molecular Weight584.75 g/mol
Exact Mass584.36
IUPAC Name(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide
SMILESO=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C/CCCCCOC1CCCCO1)/C(F)=C/CCCCCOC1CCCCO1
InChIInChI=1S/C31H50F2N2O6/c32-24(14-5-1-3-9-20-38-28-18-7-11-22-40-28)30(36)34-26-16-13-17-27(26)35-31(37)25(33)15-6-2-4-10-21-39-29-19-8-12-23-41-29/h14-15,26-29H,1-13,16-23H2,(H,34,36)(H,35,37)/b24-14-,25-15-/t26-,27+,28?,29?
InChIKeyITUVOWRZXQVZJQ-GPYPVXMLSA-N
XLogP6.05
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide with MolForge

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Related Compounds

(E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide
CID 90381690
(E)-14-(oxan-2-yloxy)tetradec-2-enoic acid
CID 71244577
methyl (E)-8-(oxan-2-yloxy)oct-2-enoate
CID 14937208
2-[(E)-11-iodoundec-10-enoxy]oxane
CID 11280429
11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide
CID 78045854
18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide
CID 123842235
(5Z,14Z)-19-(oxan-2-yloxy)nonadeca-5,14-dien-1-ol
CID 153316547
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
[(E)-16-fluoro-17-[[2-[[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]amino]-17-oxoheptadec-15-enyl] hypofluorite
CID 144516790

Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide?
The IUPAC name of (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide (CID 71244543) is (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide.
What is the SMILES notation for (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide?
The canonical SMILES for (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide is O=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C/CCCCCOC1CCCCO1)/C(F)=C/CCCCCOC1CCCCO1.
What is the InChIKey of (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide?
The InChIKey is ITUVOWRZXQVZJQ-GPYPVXMLSA-N. The full InChI is InChI=1S/C31H50F2N2O6/c32-24(14-5-1-3-9-20-38-28-18-7-11-22-40-28)30(36)34-26-16-13-17-27(26)35-31(37)25(33)15-6-2-4-10-21-39-29-19-8-12-23-41-29/h14-15,26-29H,1-13,16-23H2,(H,34,36)(H,35,37)/b24-14-,25-15-/t26-,27+,28?,29?.
What are the key properties of (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide?
(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide has a molecular weight of 584.75 g/mol, XLogP of 6.05, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide is sourced from PubChem (CID 71244543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).