N-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide

C21H21F4N3O3 — CID 155311346

IUPACN-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide
SMILES[H]/N=C(\C)C(C)(C(=O)Nc1ccc(OC(F)F)cc1)C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C21H21F4N3O3/c1-12(26)20(2,17(29)27-14-7-9-16(10-8-14)31-19(22)23)18(30)28-15-6-4-5-13(11-15)21(3,24)25/h4-11,19,26H,1-3H3,(H,27,29)(H,28,30)/b26-12+
InChIKeyPCOXTNLXHMNAPH-RPPGKUMJSA-N
MW439.41 g/mol
LogP5.02
Rot. Bonds8

About N-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide

N-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide (PubChem CID 155311346) has the molecular formula C21H21F4N3O3 and a molecular weight of 439.41 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide
PubChem CID155311346
Molecular FormulaC21H21F4N3O3
Molecular Weight439.41 g/mol
Exact Mass439.15
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide
SMILES[H]/N=C(\C)C(C)(C(=O)Nc1ccc(OC(F)F)cc1)C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C21H21F4N3O3/c1-12(26)20(2,17(29)27-14-7-9-16(10-8-14)31-19(22)23)18(30)28-15-6-4-5-13(11-15)21(3,24)25/h4-11,19,26H,1-3H3,(H,27,29)(H,28,30)/b26-12+
InChIKeyPCOXTNLXHMNAPH-RPPGKUMJSA-N
XLogP5.02
TPSA91.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-N'-[3-(1,1-difluoroethyl)phenyl]-2-ethanimidoylpropanediamide
CID 165163846
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide
CID 139443020
4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide
CID 155311340
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide
CID 155311046
N-(4-propan-2-yloxyphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108987361
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(methylamino)pyrazole-4-carboxamide
CID 155311325
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide
CID 155311592
2-(4-propan-2-yloxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54822451
N-[3-(1,1-difluoroethyl)phenyl]-2-hydroxyacetamide
CID 126784306
N-[4-(difluoromethoxy)phenyl]-N'-[4-(1,1-difluoropropyl)-2-pyridinyl]-2-ethanimidoylpropanediamide
CID 176781496
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-prop-2-enylpyrazole-4-carboxamide
CID 155311205
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide (CID 155311346) is N-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide is [H]/N=C(\C)C(C)(C(=O)Nc1ccc(OC(F)F)cc1)C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide?
The InChIKey is PCOXTNLXHMNAPH-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H21F4N3O3/c1-12(26)20(2,17(29)27-14-7-9-16(10-8-14)31-19(22)23)18(30)28-15-6-4-5-13(11-15)21(3,24)25/h4-11,19,26H,1-3H3,(H,27,29)(H,28,30)/b26-12+.
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide?
N-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide has a molecular weight of 439.41 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide is sourced from PubChem (CID 155311346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).