(E,4Z)-4-[(difluoromethylamino)methylidene]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxoocta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyloct-5-enamide

C28H38F6N4O2 — CID 178058390

IUPAC(E,4Z)-4-[(difluoromethylamino)methylidene]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxoocta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyloct-5-enamide
SMILESCC/C=C/C(=C\NC(F)F)CC(C)C(=O)NC(C)(C)Cn1nc(C(F)(F)F)cc1C(=CC(C)CC)/C=C(/F)C=O
InChIInChI=1S/C28H38F6N4O2/c1-7-9-10-20(15-35-26(30)31)12-19(4)25(40)36-27(5,6)17-38-23(14-24(37-38)28(32,33)34)21(11-18(3)8-2)13-22(29)16-39/h9-11,13-16,18-19,26,35H,7-8,12,17H2,1-6H3,(H,36,40)/b10-9+,20-15+,21-11?,22-13+
InChIKeySBTBPNIJEWICSY-ULZICEEYSA-N
MW576.63 g/mol
LogP6.97
Rot. Bonds15

About (E,4Z)-4-[(difluoromethylamino)methylidene]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxoocta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyloct-5-enamide

(E,4Z)-4-[(difluoromethylamino)methylidene]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxoocta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyloct-5-enamide (PubChem CID 178058390) has the molecular formula C28H38F6N4O2 and a molecular weight of 576.63 g/mol. Its IUPAC name is (E,4Z)-4-[(difluoromethylamino)methylidene]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxoocta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyloct-5-enamide.

Molecular Properties

Compound Name(E,4Z)-4-[(difluoromethylamino)methylidene]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxoocta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyloct-5-enamide
PubChem CID178058390
Molecular FormulaC28H38F6N4O2
Molecular Weight576.63 g/mol
Exact Mass576.29
IUPAC Name(E,4Z)-4-[(difluoromethylamino)methylidene]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxoocta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyloct-5-enamide
SMILESCC/C=C/C(=C\NC(F)F)CC(C)C(=O)NC(C)(C)Cn1nc(C(F)(F)F)cc1C(=CC(C)CC)/C=C(/F)C=O
InChIInChI=1S/C28H38F6N4O2/c1-7-9-10-20(15-35-26(30)31)12-19(4)25(40)36-27(5,6)17-38-23(14-24(37-38)28(32,33)34)21(11-18(3)8-2)13-22(29)16-39/h9-11,13-16,18-19,26,35H,7-8,12,17H2,1-6H3,(H,36,40)/b10-9+,20-15+,21-11?,22-13+
InChIKeySBTBPNIJEWICSY-ULZICEEYSA-N
XLogP6.97
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4Z)-4-[(difluoromethylamino)methylidene]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxoocta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyloct-5-enamide?
The IUPAC name of (E,4Z)-4-[(difluoromethylamino)methylidene]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxoocta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyloct-5-enamide (CID 178058390) is (E,4Z)-4-[(difluoromethylamino)methylidene]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxoocta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyloct-5-enamide.
What is the SMILES notation for (E,4Z)-4-[(difluoromethylamino)methylidene]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxoocta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyloct-5-enamide?
The canonical SMILES for (E,4Z)-4-[(difluoromethylamino)methylidene]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxoocta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyloct-5-enamide is CC/C=C/C(=C\NC(F)F)CC(C)C(=O)NC(C)(C)Cn1nc(C(F)(F)F)cc1C(=CC(C)CC)/C=C(/F)C=O.
What is the InChIKey of (E,4Z)-4-[(difluoromethylamino)methylidene]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxoocta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyloct-5-enamide?
The InChIKey is SBTBPNIJEWICSY-ULZICEEYSA-N. The full InChI is InChI=1S/C28H38F6N4O2/c1-7-9-10-20(15-35-26(30)31)12-19(4)25(40)36-27(5,6)17-38-23(14-24(37-38)28(32,33)34)21(11-18(3)8-2)13-22(29)16-39/h9-11,13-16,18-19,26,35H,7-8,12,17H2,1-6H3,(H,36,40)/b10-9+,20-15+,21-11?,22-13+.
What are the key properties of (E,4Z)-4-[(difluoromethylamino)methylidene]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxoocta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyloct-5-enamide?
(E,4Z)-4-[(difluoromethylamino)methylidene]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxoocta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyloct-5-enamide has a molecular weight of 576.63 g/mol, XLogP of 6.97, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-[(difluoromethylamino)methylidene]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxoocta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methyloct-5-enamide is sourced from PubChem (CID 178058390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).