(E)-N-[1-[(2,6-dimethyl-4-pyridinyl)amino]propan-2-yl]-4,4,4-trifluorobut-2-enamide

C14H18F3N3O — CID 56947334

IUPAC(E)-N-[1-[(2,6-dimethyl-4-pyridinyl)amino]propan-2-yl]-4,4,4-trifluorobut-2-enamide
SMILESCc1cc(NCC(C)NC(=O)/C=C/C(F)(F)F)cc(C)n1
InChIInChI=1S/C14H18F3N3O/c1-9-6-12(7-10(2)19-9)18-8-11(3)20-13(21)4-5-14(15,16)17/h4-7,11H,8H2,1-3H3,(H,18,19)(H,20,21)/b5-4+
InChIKeyZUINGECFNKZGBZ-SNAWJCMRSA-N
MW301.31 g/mol
LogP2.73
Rot. Bonds5

About (E)-N-[1-[(2,6-dimethyl-4-pyridinyl)amino]propan-2-yl]-4,4,4-trifluorobut-2-enamide

(E)-N-[1-[(2,6-dimethyl-4-pyridinyl)amino]propan-2-yl]-4,4,4-trifluorobut-2-enamide (PubChem CID 56947334) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is (E)-N-[1-[(2,6-dimethyl-4-pyridinyl)amino]propan-2-yl]-4,4,4-trifluorobut-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2,6-dimethyl-4-pyridinyl)amino]propan-2-yl]-4,4,4-trifluorobut-2-enamide
PubChem CID56947334
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name(E)-N-[1-[(2,6-dimethyl-4-pyridinyl)amino]propan-2-yl]-4,4,4-trifluorobut-2-enamide
SMILESCc1cc(NCC(C)NC(=O)/C=C/C(F)(F)F)cc(C)n1
InChIInChI=1S/C14H18F3N3O/c1-9-6-12(7-10(2)19-9)18-8-11(3)20-13(21)4-5-14(15,16)17/h4-7,11H,8H2,1-3H3,(H,18,19)(H,20,21)/b5-4+
InChIKeyZUINGECFNKZGBZ-SNAWJCMRSA-N
XLogP2.73
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2,6-dimethyl-4-pyridinyl)amino]propan-2-yl]-4,4,4-trifluorobut-2-enamide?
The IUPAC name of (E)-N-[1-[(2,6-dimethyl-4-pyridinyl)amino]propan-2-yl]-4,4,4-trifluorobut-2-enamide (CID 56947334) is (E)-N-[1-[(2,6-dimethyl-4-pyridinyl)amino]propan-2-yl]-4,4,4-trifluorobut-2-enamide.
What is the SMILES notation for (E)-N-[1-[(2,6-dimethyl-4-pyridinyl)amino]propan-2-yl]-4,4,4-trifluorobut-2-enamide?
The canonical SMILES for (E)-N-[1-[(2,6-dimethyl-4-pyridinyl)amino]propan-2-yl]-4,4,4-trifluorobut-2-enamide is Cc1cc(NCC(C)NC(=O)/C=C/C(F)(F)F)cc(C)n1.
What is the InChIKey of (E)-N-[1-[(2,6-dimethyl-4-pyridinyl)amino]propan-2-yl]-4,4,4-trifluorobut-2-enamide?
The InChIKey is ZUINGECFNKZGBZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-9-6-12(7-10(2)19-9)18-8-11(3)20-13(21)4-5-14(15,16)17/h4-7,11H,8H2,1-3H3,(H,18,19)(H,20,21)/b5-4+.
What are the key properties of (E)-N-[1-[(2,6-dimethyl-4-pyridinyl)amino]propan-2-yl]-4,4,4-trifluorobut-2-enamide?
(E)-N-[1-[(2,6-dimethyl-4-pyridinyl)amino]propan-2-yl]-4,4,4-trifluorobut-2-enamide has a molecular weight of 301.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(2,6-dimethyl-4-pyridinyl)amino]propan-2-yl]-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 56947334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).