N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide

C22H19F3N2O3S — CID 5188459

IUPACN-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1ccc(CN(Cc2ccccn2)C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H19F3N2O3S/c1-31(29,30)20-10-8-16(9-11-20)14-27(15-19-7-2-3-12-26-19)21(28)17-5-4-6-18(13-17)22(23,24)25/h2-13H,14-15H2,1H3
InChIKeyDQQNDQVZNYSFCH-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.35
Rot. Bonds6

About N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide

N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 5188459) has the molecular formula C22H19F3N2O3S and a molecular weight of 448.47 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID5188459
Molecular FormulaC22H19F3N2O3S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1ccc(CN(Cc2ccccn2)C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H19F3N2O3S/c1-31(29,30)20-10-8-16(9-11-20)14-27(15-19-7-2-3-12-26-19)21(28)17-5-4-6-18(13-17)22(23,24)25/h2-13H,14-15H2,1H3
InChIKeyDQQNDQVZNYSFCH-UHFFFAOYSA-N
XLogP4.35
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide (CID 5188459) is N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide is CS(=O)(=O)c1ccc(CN(Cc2ccccn2)C(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is DQQNDQVZNYSFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3S/c1-31(29,30)20-10-8-16(9-11-20)14-27(15-19-7-2-3-12-26-19)21(28)17-5-4-6-18(13-17)22(23,24)25/h2-13H,14-15H2,1H3.
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide?
N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 448.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 5188459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).