N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide

C26H17F6N3O3 — CID 157074849

IUPACN-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide
SMILES[H]/N=C(\C)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccc(O)cn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H17F6N3O3/c1-14(33)8-22(37)17-9-16(10-18(12-17)25(27,28)29)3-2-15-4-6-21(26(30,31)32)20(11-15)24(38)35-23-7-5-19(36)13-34-23/h4-7,9-13,33,36H,8H2,1H3,(H,34,35,38)/b33-14+
InChIKeyLIFNLFNTSHBKCD-ZHSUKTGHSA-N
MW533.43 g/mol
LogP6.09
Rot. Bonds5

About N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide

N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide (PubChem CID 157074849) has the molecular formula C26H17F6N3O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide
PubChem CID157074849
Molecular FormulaC26H17F6N3O3
Molecular Weight533.43 g/mol
Exact Mass533.12
IUPAC NameN-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide
SMILES[H]/N=C(\C)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccc(O)cn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H17F6N3O3/c1-14(33)8-22(37)17-9-16(10-18(12-17)25(27,28)29)3-2-15-4-6-21(26(30,31)32)20(11-15)24(38)35-23-7-5-19(36)13-34-23/h4-7,9-13,33,36H,8H2,1H3,(H,34,35,38)/b33-14+
InChIKeyLIFNLFNTSHBKCD-ZHSUKTGHSA-N
XLogP6.09
TPSA103.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.43
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide (CID 157074849) is N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide is [H]/N=C(\C)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccc(O)cn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide?
The InChIKey is LIFNLFNTSHBKCD-ZHSUKTGHSA-N. The full InChI is InChI=1S/C26H17F6N3O3/c1-14(33)8-22(37)17-9-16(10-18(12-17)25(27,28)29)3-2-15-4-6-21(26(30,31)32)20(11-15)24(38)35-23-7-5-19(36)13-34-23/h4-7,9-13,33,36H,8H2,1H3,(H,34,35,38)/b33-14+.
What are the key properties of N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide?
N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide has a molecular weight of 533.43 g/mol, XLogP of 6.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 157074849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).