1-[1-(2-chloroethyl)-2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]cyclopropyl]butan-1-one;(Z,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]non-5-enamide;ethane

C47H65Cl2F8N5O3 — CID 178058431

IUPAC1-[1-(2-chloroethyl)-2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]cyclopropyl]butan-1-one;(Z,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]non-5-enamide;ethane
SMILESCC.CCC/C=C\C(=C/NC(F)F)CC(C)C(=O)NC(C)(C)Cn1nc(C(F)(F)F)cc1C(/C=C\C(C)=O)=C/C(C)CC.CCCC(=O)C1(CCCl)CC1c1ccc(Cl)nc1C(F)(F)F
InChIInChI=1S/C30H43F5N4O2.C15H16Cl2F3NO.C2H6/c1-8-10-11-12-23(18-36-28(31)32)16-21(4)27(41)37-29(6,7)19-39-25(17-26(38-39)30(33,34)35)24(14-13-22(5)40)15-20(3)9-2;1-2-3-11(22)14(6-7-16)8-10(14)9-4-5-12(17)21-13(9)15(18,19)20;1-2/h11-15,17-18,20-21,28,36H,8-10,16,19H2,1-7H3,(H,37,41);4-5,10H,2-3,6-8H2,1H3;1-2H3/b12-11-,14-13-,23-18+,24-15+;;
InChIKeyYRIUAICYSLHLOF-QEKCTYGPSA-N
MW970.96 g/mol
LogP13.70
Rot. Bonds22

About 1-[1-(2-chloroethyl)-2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]cyclopropyl]butan-1-one;(Z,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]non-5-enamide;ethane

1-[1-(2-chloroethyl)-2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]cyclopropyl]butan-1-one;(Z,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]non-5-enamide;ethane (PubChem CID 178058431) has the molecular formula C47H65Cl2F8N5O3 and a molecular weight of 970.96 g/mol. Its IUPAC name is 1-[1-(2-chloroethyl)-2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]cyclopropyl]butan-1-one;(Z,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]non-5-enamide;ethane.

Molecular Properties

Compound Name1-[1-(2-chloroethyl)-2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]cyclopropyl]butan-1-one;(Z,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]non-5-enamide;ethane
PubChem CID178058431
Molecular FormulaC47H65Cl2F8N5O3
Molecular Weight970.96 g/mol
Exact Mass969.43
IUPAC Name1-[1-(2-chloroethyl)-2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]cyclopropyl]butan-1-one;(Z,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]non-5-enamide;ethane
SMILESCC.CCC/C=C\C(=C/NC(F)F)CC(C)C(=O)NC(C)(C)Cn1nc(C(F)(F)F)cc1C(/C=C\C(C)=O)=C/C(C)CC.CCCC(=O)C1(CCCl)CC1c1ccc(Cl)nc1C(F)(F)F
InChIInChI=1S/C30H43F5N4O2.C15H16Cl2F3NO.C2H6/c1-8-10-11-12-23(18-36-28(31)32)16-21(4)27(41)37-29(6,7)19-39-25(17-26(38-39)30(33,34)35)24(14-13-22(5)40)15-20(3)9-2;1-2-3-11(22)14(6-7-16)8-10(14)9-4-5-12(17)21-13(9)15(18,19)20;1-2/h11-15,17-18,20-21,28,36H,8-10,16,19H2,1-7H3,(H,37,41);4-5,10H,2-3,6-8H2,1H3;1-2H3/b12-11-,14-13-,23-18+,24-15+;;
InChIKeyYRIUAICYSLHLOF-QEKCTYGPSA-N
XLogP13.70
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.96
LogP ≤ 513.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 1-[1-(2-chloroethyl)-2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]cyclopropyl]butan-1-one;(Z,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]non-5-enamide;ethane?
The IUPAC name of 1-[1-(2-chloroethyl)-2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]cyclopropyl]butan-1-one;(Z,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]non-5-enamide;ethane (CID 178058431) is 1-[1-(2-chloroethyl)-2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]cyclopropyl]butan-1-one;(Z,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]non-5-enamide;ethane.
What is the SMILES notation for 1-[1-(2-chloroethyl)-2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]cyclopropyl]butan-1-one;(Z,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]non-5-enamide;ethane?
The canonical SMILES for 1-[1-(2-chloroethyl)-2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]cyclopropyl]butan-1-one;(Z,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]non-5-enamide;ethane is CC.CCC/C=C\C(=C/NC(F)F)CC(C)C(=O)NC(C)(C)Cn1nc(C(F)(F)F)cc1C(/C=C\C(C)=O)=C/C(C)CC.CCCC(=O)C1(CCCl)CC1c1ccc(Cl)nc1C(F)(F)F.
What is the InChIKey of 1-[1-(2-chloroethyl)-2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]cyclopropyl]butan-1-one;(Z,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]non-5-enamide;ethane?
The InChIKey is YRIUAICYSLHLOF-QEKCTYGPSA-N. The full InChI is InChI=1S/C30H43F5N4O2.C15H16Cl2F3NO.C2H6/c1-8-10-11-12-23(18-36-28(31)32)16-21(4)27(41)37-29(6,7)19-39-25(17-26(38-39)30(33,34)35)24(14-13-22(5)40)15-20(3)9-2;1-2-3-11(22)14(6-7-16)8-10(14)9-4-5-12(17)21-13(9)15(18,19)20;1-2/h11-15,17-18,20-21,28,36H,8-10,16,19H2,1-7H3,(H,37,41);4-5,10H,2-3,6-8H2,1H3;1-2H3/b12-11-,14-13-,23-18+,24-15+;;.
What are the key properties of 1-[1-(2-chloroethyl)-2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]cyclopropyl]butan-1-one;(Z,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]non-5-enamide;ethane?
1-[1-(2-chloroethyl)-2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]cyclopropyl]butan-1-one;(Z,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]non-5-enamide;ethane has a molecular weight of 970.96 g/mol, XLogP of 13.70, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloroethyl)-2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]cyclopropyl]butan-1-one;(Z,4Z)-4-[(difluoromethylamino)methylidene]-2-methyl-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]non-5-enamide;ethane is sourced from PubChem (CID 178058431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).