(4Z)-N-(3,3-difluorocyclopentyl)-2-[(3-fluorocyclohexa-1,3-dien-1-yl)-(methylaminooxy)amino]-3-propan-2-ylidenehepta-4,6-dienamide

C22H30F3N3O2 — CID 135233068

IUPAC(4Z)-N-(3,3-difluorocyclopentyl)-2-[(3-fluorocyclohexa-1,3-dien-1-yl)-(methylaminooxy)amino]-3-propan-2-ylidenehepta-4,6-dienamide
SMILESC=C/C=C\C(=C(C)C)C(C(=O)NC1CCC(F)(F)C1)N(ONC)C1=CC(F)=CCC1
InChIInChI=1S/C22H30F3N3O2/c1-5-6-10-19(15(2)3)20(21(29)27-17-11-12-22(24,25)14-17)28(30-26-4)18-9-7-8-16(23)13-18/h5-6,8,10,13,17,20,26H,1,7,9,11-12,14H2,2-4H3,(H,27,29)/b10-6-
InChIKeyOWBMZVDREIJQTF-POHAHGRESA-N
MW425.50 g/mol
LogP4.64
Rot. Bonds9

About (4Z)-N-(3,3-difluorocyclopentyl)-2-[(3-fluorocyclohexa-1,3-dien-1-yl)-(methylaminooxy)amino]-3-propan-2-ylidenehepta-4,6-dienamide

(4Z)-N-(3,3-difluorocyclopentyl)-2-[(3-fluorocyclohexa-1,3-dien-1-yl)-(methylaminooxy)amino]-3-propan-2-ylidenehepta-4,6-dienamide (PubChem CID 135233068) has the molecular formula C22H30F3N3O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is (4Z)-N-(3,3-difluorocyclopentyl)-2-[(3-fluorocyclohexa-1,3-dien-1-yl)-(methylaminooxy)amino]-3-propan-2-ylidenehepta-4,6-dienamide.

Molecular Properties

Compound Name(4Z)-N-(3,3-difluorocyclopentyl)-2-[(3-fluorocyclohexa-1,3-dien-1-yl)-(methylaminooxy)amino]-3-propan-2-ylidenehepta-4,6-dienamide
PubChem CID135233068
Molecular FormulaC22H30F3N3O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name(4Z)-N-(3,3-difluorocyclopentyl)-2-[(3-fluorocyclohexa-1,3-dien-1-yl)-(methylaminooxy)amino]-3-propan-2-ylidenehepta-4,6-dienamide
SMILESC=C/C=C\C(=C(C)C)C(C(=O)NC1CCC(F)(F)C1)N(ONC)C1=CC(F)=CCC1
InChIInChI=1S/C22H30F3N3O2/c1-5-6-10-19(15(2)3)20(21(29)27-17-11-12-22(24,25)14-17)28(30-26-4)18-9-7-8-16(23)13-18/h5-6,8,10,13,17,20,26H,1,7,9,11-12,14H2,2-4H3,(H,27,29)/b10-6-
InChIKeyOWBMZVDREIJQTF-POHAHGRESA-N
XLogP4.64
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-N-(3,3-difluorocyclopentyl)-2-[(3-fluorocyclohexa-1,3-dien-1-yl)-(methylaminooxy)amino]-3-propan-2-ylidenehepta-4,6-dienamide?
The IUPAC name of (4Z)-N-(3,3-difluorocyclopentyl)-2-[(3-fluorocyclohexa-1,3-dien-1-yl)-(methylaminooxy)amino]-3-propan-2-ylidenehepta-4,6-dienamide (CID 135233068) is (4Z)-N-(3,3-difluorocyclopentyl)-2-[(3-fluorocyclohexa-1,3-dien-1-yl)-(methylaminooxy)amino]-3-propan-2-ylidenehepta-4,6-dienamide.
What is the SMILES notation for (4Z)-N-(3,3-difluorocyclopentyl)-2-[(3-fluorocyclohexa-1,3-dien-1-yl)-(methylaminooxy)amino]-3-propan-2-ylidenehepta-4,6-dienamide?
The canonical SMILES for (4Z)-N-(3,3-difluorocyclopentyl)-2-[(3-fluorocyclohexa-1,3-dien-1-yl)-(methylaminooxy)amino]-3-propan-2-ylidenehepta-4,6-dienamide is C=C/C=C\C(=C(C)C)C(C(=O)NC1CCC(F)(F)C1)N(ONC)C1=CC(F)=CCC1.
What is the InChIKey of (4Z)-N-(3,3-difluorocyclopentyl)-2-[(3-fluorocyclohexa-1,3-dien-1-yl)-(methylaminooxy)amino]-3-propan-2-ylidenehepta-4,6-dienamide?
The InChIKey is OWBMZVDREIJQTF-POHAHGRESA-N. The full InChI is InChI=1S/C22H30F3N3O2/c1-5-6-10-19(15(2)3)20(21(29)27-17-11-12-22(24,25)14-17)28(30-26-4)18-9-7-8-16(23)13-18/h5-6,8,10,13,17,20,26H,1,7,9,11-12,14H2,2-4H3,(H,27,29)/b10-6-.
What are the key properties of (4Z)-N-(3,3-difluorocyclopentyl)-2-[(3-fluorocyclohexa-1,3-dien-1-yl)-(methylaminooxy)amino]-3-propan-2-ylidenehepta-4,6-dienamide?
(4Z)-N-(3,3-difluorocyclopentyl)-2-[(3-fluorocyclohexa-1,3-dien-1-yl)-(methylaminooxy)amino]-3-propan-2-ylidenehepta-4,6-dienamide has a molecular weight of 425.50 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-(3,3-difluorocyclopentyl)-2-[(3-fluorocyclohexa-1,3-dien-1-yl)-(methylaminooxy)amino]-3-propan-2-ylidenehepta-4,6-dienamide is sourced from PubChem (CID 135233068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).