4-fluoro-N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)benzamide;N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)-2-(trifluoromethyl)benzamide

C35H30F4N4O2 — CID 161105984

IUPAC4-fluoro-N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)benzamide;N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)-2-(trifluoromethyl)benzamide
SMILESCN(CCC#Cc1ccccn1)C(=O)c1ccc(F)cc1.CN(CCC#Cc1ccccn1)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H15F3N2O.C17H15FN2O/c1-23(13-7-5-9-14-8-4-6-12-22-14)17(24)15-10-2-3-11-16(15)18(19,20)21;1-20(17(21)14-8-10-15(18)11-9-14)13-5-3-7-16-6-2-4-12-19-16/h2-4,6,8,10-12H,7,13H2,1H3;2,4,6,8-12H,5,13H2,1H3
InChIKeyUJBCQJFLGKGZOA-UHFFFAOYSA-N
MW614.64 g/mol
LogP6.35
Rot. Bonds6

About 4-fluoro-N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)benzamide;N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)-2-(trifluoromethyl)benzamide

4-fluoro-N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)benzamide;N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)-2-(trifluoromethyl)benzamide (PubChem CID 161105984) has the molecular formula C35H30F4N4O2 and a molecular weight of 614.64 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)benzamide;N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)benzamide;N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)-2-(trifluoromethyl)benzamide
PubChem CID161105984
Molecular FormulaC35H30F4N4O2
Molecular Weight614.64 g/mol
Exact Mass614.23
IUPAC Name4-fluoro-N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)benzamide;N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)-2-(trifluoromethyl)benzamide
SMILESCN(CCC#Cc1ccccn1)C(=O)c1ccc(F)cc1.CN(CCC#Cc1ccccn1)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H15F3N2O.C17H15FN2O/c1-23(13-7-5-9-14-8-4-6-12-22-14)17(24)15-10-2-3-11-16(15)18(19,20)21;1-20(17(21)14-8-10-15(18)11-9-14)13-5-3-7-16-6-2-4-12-19-16/h2-4,6,8,10-12H,7,13H2,1H3;2,4,6,8-12H,5,13H2,1H3
InChIKeyUJBCQJFLGKGZOA-UHFFFAOYSA-N
XLogP6.35
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.64
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)benzamide;N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)benzamide;N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)-2-(trifluoromethyl)benzamide (CID 161105984) is 4-fluoro-N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)benzamide;N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)benzamide;N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)benzamide;N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)-2-(trifluoromethyl)benzamide is CN(CCC#Cc1ccccn1)C(=O)c1ccc(F)cc1.CN(CCC#Cc1ccccn1)C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-fluoro-N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)benzamide;N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)-2-(trifluoromethyl)benzamide?
The InChIKey is UJBCQJFLGKGZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O.C17H15FN2O/c1-23(13-7-5-9-14-8-4-6-12-22-14)17(24)15-10-2-3-11-16(15)18(19,20)21;1-20(17(21)14-8-10-15(18)11-9-14)13-5-3-7-16-6-2-4-12-19-16/h2-4,6,8,10-12H,7,13H2,1H3;2,4,6,8-12H,5,13H2,1H3.
What are the key properties of 4-fluoro-N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)benzamide;N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)-2-(trifluoromethyl)benzamide?
4-fluoro-N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)benzamide;N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)-2-(trifluoromethyl)benzamide has a molecular weight of 614.64 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)benzamide;N-methyl-N-(4-pyridin-2-ylbut-3-ynyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 161105984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).