(2E)-2-[[amino(methyl)amino]methylidene]-4,4-difluoro-3-methyl-N-[2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]phenyl]butanamide

C20H21F5N4O — CID 142986133

IUPAC(2E)-2-[[amino(methyl)amino]methylidene]-4,4-difluoro-3-methyl-N-[2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]phenyl]butanamide
SMILESCc1cc(C(F)(F)F)cnc1-c1ccccc1NC(=O)/C(=C/N(C)N)C(C)C(F)F
InChIInChI=1S/C20H21F5N4O/c1-11-8-13(20(23,24)25)9-27-17(11)14-6-4-5-7-16(14)28-19(30)15(10-29(3)26)12(2)18(21)22/h4-10,12,18H,26H2,1-3H3,(H,28,30)/b15-10+
InChIKeyFLDQVBHYAPTEMS-XNTDXEJSSA-N
MW428.41 g/mol
LogP4.60
Rot. Bonds6

About (2E)-2-[[amino(methyl)amino]methylidene]-4,4-difluoro-3-methyl-N-[2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]phenyl]butanamide

(2E)-2-[[amino(methyl)amino]methylidene]-4,4-difluoro-3-methyl-N-[2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]phenyl]butanamide (PubChem CID 142986133) has the molecular formula C20H21F5N4O and a molecular weight of 428.41 g/mol. Its IUPAC name is (2E)-2-[[amino(methyl)amino]methylidene]-4,4-difluoro-3-methyl-N-[2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]phenyl]butanamide.

Molecular Properties

Compound Name(2E)-2-[[amino(methyl)amino]methylidene]-4,4-difluoro-3-methyl-N-[2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]phenyl]butanamide
PubChem CID142986133
Molecular FormulaC20H21F5N4O
Molecular Weight428.41 g/mol
Exact Mass428.16
IUPAC Name(2E)-2-[[amino(methyl)amino]methylidene]-4,4-difluoro-3-methyl-N-[2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]phenyl]butanamide
SMILESCc1cc(C(F)(F)F)cnc1-c1ccccc1NC(=O)/C(=C/N(C)N)C(C)C(F)F
InChIInChI=1S/C20H21F5N4O/c1-11-8-13(20(23,24)25)9-27-17(11)14-6-4-5-7-16(14)28-19(30)15(10-29(3)26)12(2)18(21)22/h4-10,12,18H,26H2,1-3H3,(H,28,30)/b15-10+
InChIKeyFLDQVBHYAPTEMS-XNTDXEJSSA-N
XLogP4.60
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetamide
CID 71627827
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 4856563
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 43027452
N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide
CID 169111836
(2Z)-3-fluoro-N-(4-phenyl-3-pyridinyl)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]imino]propylidene]hex-4-enamide
CID 123621753
N-(3-amino-4-methylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908271
methyl N-[3-[fluoro(phosphanyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]carbamate
CID 166824016
2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
CID 134628859
2-(4-methylphenyl)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 172909577
2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)pyridine
CID 169072353
[2-(2-methyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea
CID 141484585
5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyridin-3-ol
CID 133092047

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[amino(methyl)amino]methylidene]-4,4-difluoro-3-methyl-N-[2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]phenyl]butanamide?
The IUPAC name of (2E)-2-[[amino(methyl)amino]methylidene]-4,4-difluoro-3-methyl-N-[2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]phenyl]butanamide (CID 142986133) is (2E)-2-[[amino(methyl)amino]methylidene]-4,4-difluoro-3-methyl-N-[2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]phenyl]butanamide.
What is the SMILES notation for (2E)-2-[[amino(methyl)amino]methylidene]-4,4-difluoro-3-methyl-N-[2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]phenyl]butanamide?
The canonical SMILES for (2E)-2-[[amino(methyl)amino]methylidene]-4,4-difluoro-3-methyl-N-[2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]phenyl]butanamide is Cc1cc(C(F)(F)F)cnc1-c1ccccc1NC(=O)/C(=C/N(C)N)C(C)C(F)F.
What is the InChIKey of (2E)-2-[[amino(methyl)amino]methylidene]-4,4-difluoro-3-methyl-N-[2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]phenyl]butanamide?
The InChIKey is FLDQVBHYAPTEMS-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H21F5N4O/c1-11-8-13(20(23,24)25)9-27-17(11)14-6-4-5-7-16(14)28-19(30)15(10-29(3)26)12(2)18(21)22/h4-10,12,18H,26H2,1-3H3,(H,28,30)/b15-10+.
What are the key properties of (2E)-2-[[amino(methyl)amino]methylidene]-4,4-difluoro-3-methyl-N-[2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]phenyl]butanamide?
(2E)-2-[[amino(methyl)amino]methylidene]-4,4-difluoro-3-methyl-N-[2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]phenyl]butanamide has a molecular weight of 428.41 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[amino(methyl)amino]methylidene]-4,4-difluoro-3-methyl-N-[2-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]phenyl]butanamide is sourced from PubChem (CID 142986133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).