N-methyl-N-(2-pyridin-2-ylethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide

C25H21F3N4O — CID 46091600

IUPACN-methyl-N-(2-pyridin-2-ylethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
SMILESCN(CCc1ccccn1)C(=O)c1ccc(-c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)cc1
InChIInChI=1S/C25H21F3N4O/c1-32(14-12-21-7-2-3-13-29-21)24(33)18-10-8-17(9-11-18)22-16-23(31-30-22)19-5-4-6-20(15-19)25(26,27)28/h2-11,13,15-16H,12,14H2,1H3,(H,30,31)
InChIKeyROYMWNLKLQMTHD-UHFFFAOYSA-N
MW450.46 g/mol
LogP5.47
Rot. Bonds6

About N-methyl-N-(2-pyridin-2-ylethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide

N-methyl-N-(2-pyridin-2-ylethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide (PubChem CID 46091600) has the molecular formula C25H21F3N4O and a molecular weight of 450.46 g/mol. Its IUPAC name is N-methyl-N-(2-pyridin-2-ylethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-methyl-N-(2-pyridin-2-ylethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
PubChem CID46091600
Molecular FormulaC25H21F3N4O
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC NameN-methyl-N-(2-pyridin-2-ylethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
SMILESCN(CCc1ccccn1)C(=O)c1ccc(-c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)cc1
InChIInChI=1S/C25H21F3N4O/c1-32(14-12-21-7-2-3-13-29-21)24(33)18-10-8-17(9-11-18)22-16-23(31-30-22)19-5-4-6-20(15-19)25(26,27)28/h2-11,13,15-16H,12,14H2,1H3,(H,30,31)
InChIKeyROYMWNLKLQMTHD-UHFFFAOYSA-N
XLogP5.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-pyridin-2-ylethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide?
The IUPAC name of N-methyl-N-(2-pyridin-2-ylethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide (CID 46091600) is N-methyl-N-(2-pyridin-2-ylethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide.
What is the SMILES notation for N-methyl-N-(2-pyridin-2-ylethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide?
The canonical SMILES for N-methyl-N-(2-pyridin-2-ylethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide is CN(CCc1ccccn1)C(=O)c1ccc(-c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)cc1.
What is the InChIKey of N-methyl-N-(2-pyridin-2-ylethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide?
The InChIKey is ROYMWNLKLQMTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O/c1-32(14-12-21-7-2-3-13-29-21)24(33)18-10-8-17(9-11-18)22-16-23(31-30-22)19-5-4-6-20(15-19)25(26,27)28/h2-11,13,15-16H,12,14H2,1H3,(H,30,31).
What are the key properties of N-methyl-N-(2-pyridin-2-ylethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide?
N-methyl-N-(2-pyridin-2-ylethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide has a molecular weight of 450.46 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-pyridin-2-ylethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 46091600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).