(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(2Z)-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oct-5-enamide

C27H37F5N4O2 — CID 178058051

IUPAC(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(2Z)-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oct-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)C)/C=C\C=O
InChIInChI=1S/C27H37F5N4O2/c1-7-8-10-20(16-33-25(28)29)14-19(4)24(38)34-26(5,6)17-36-22(15-23(35-36)27(30,31)32)21(11-9-12-37)13-18(2)3/h8-13,15-16,18-19,25,33H,7,14,17H2,1-6H3,(H,34,38)/b10-8+,11-9-,20-16+,21-13?
InChIKeyHWPLUPMNQYNCMR-ZCGDMOARSA-N
MW544.61 g/mol
LogP6.28
Rot. Bonds14

About (E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(2Z)-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oct-5-enamide

(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(2Z)-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oct-5-enamide (PubChem CID 178058051) has the molecular formula C27H37F5N4O2 and a molecular weight of 544.61 g/mol. Its IUPAC name is (E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(2Z)-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oct-5-enamide.

Molecular Properties

Compound Name(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(2Z)-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oct-5-enamide
PubChem CID178058051
Molecular FormulaC27H37F5N4O2
Molecular Weight544.61 g/mol
Exact Mass544.28
IUPAC Name(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(2Z)-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oct-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)C)/C=C\C=O
InChIInChI=1S/C27H37F5N4O2/c1-7-8-10-20(16-33-25(28)29)14-19(4)24(38)34-26(5,6)17-36-22(15-23(35-36)27(30,31)32)21(11-9-12-37)13-18(2)3/h8-13,15-16,18-19,25,33H,7,14,17H2,1-6H3,(H,34,38)/b10-8+,11-9-,20-16+,21-13?
InChIKeyHWPLUPMNQYNCMR-ZCGDMOARSA-N
XLogP6.28
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 56.28
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]-2-methyl-N-[2-methyl-1-[5-[(2Z)-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oct-5-enamide?
The IUPAC name of (E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(2Z)-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oct-5-enamide (CID 178058051) is (E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(2Z)-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oct-5-enamide.
What is the SMILES notation for (E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(2Z)-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oct-5-enamide?
The canonical SMILES for (E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(2Z)-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oct-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)C)/C=C\C=O.
What is the InChIKey of (E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(2Z)-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oct-5-enamide?
The InChIKey is HWPLUPMNQYNCMR-ZCGDMOARSA-N. The full InChI is InChI=1S/C27H37F5N4O2/c1-7-8-10-20(16-33-25(28)29)14-19(4)24(38)34-26(5,6)17-36-22(15-23(35-36)27(30,31)32)21(11-9-12-37)13-18(2)3/h8-13,15-16,18-19,25,33H,7,14,17H2,1-6H3,(H,34,38)/b10-8+,11-9-,20-16+,21-13?.
What are the key properties of (E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(2Z)-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oct-5-enamide?
(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(2Z)-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oct-5-enamide has a molecular weight of 544.61 g/mol, XLogP of 6.28, 14 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]-2-methyl-N-[2-methyl-1-[5-[(2Z)-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oct-5-enamide is sourced from PubChem (CID 178058051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).