N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-(trifluoromethyl)benzamide

C16H14F3N3O3 — CID 135804203

IUPACN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-(trifluoromethyl)benzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C16H14F3N3O3/c1-9-14(24)13(11(8-23)6-20-9)7-21-22-15(25)10-2-4-12(5-3-10)16(17,18)19/h2-7,23-24H,8H2,1H3,(H,22,25)/b21-7+
InChIKeyVPQVNYUDALBVGR-QPSGOUHRSA-N
MW353.30 g/mol
LogP2.37
Rot. Bonds4

About N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-(trifluoromethyl)benzamide

N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-(trifluoromethyl)benzamide (PubChem CID 135804203) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-(trifluoromethyl)benzamide
PubChem CID135804203
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC NameN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-(trifluoromethyl)benzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C16H14F3N3O3/c1-9-14(24)13(11(8-23)6-20-9)7-21-22-15(25)10-2-4-12(5-3-10)16(17,18)19/h2-7,23-24H,8H2,1H3,(H,22,25)/b21-7+
InChIKeyVPQVNYUDALBVGR-QPSGOUHRSA-N
XLogP2.37
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-(trifluoromethyl)benzamide (CID 135804203) is N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-(trifluoromethyl)benzamide is Cc1ncc(CO)c(/C=N/NC(=O)c2ccc(C(F)(F)F)cc2)c1O.
What is the InChIKey of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-(trifluoromethyl)benzamide?
The InChIKey is VPQVNYUDALBVGR-QPSGOUHRSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c1-9-14(24)13(11(8-23)6-20-9)7-21-22-15(25)10-2-4-12(5-3-10)16(17,18)19/h2-7,23-24H,8H2,1H3,(H,22,25)/b21-7+.
What are the key properties of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-(trifluoromethyl)benzamide?
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-(trifluoromethyl)benzamide has a molecular weight of 353.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 135804203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).