N-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide

C23H22F3N3O3S — CID 87725947

IUPACN-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
SMILESCc1ccccc1CN(c1ccc(N(C=O)Cc2ccc(C(F)(F)F)nc2)cc1)S(C)(=O)=O
InChIInChI=1S/C23H22F3N3O3S/c1-17-5-3-4-6-19(17)15-29(33(2,31)32)21-10-8-20(9-11-21)28(16-30)14-18-7-12-22(27-13-18)23(24,25)26/h3-13,16H,14-15H2,1-2H3
InChIKeyJAXWEACSFVYVIY-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.54
Rot. Bonds8

About N-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide

N-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide (PubChem CID 87725947) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is N-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide.

Molecular Properties

Compound NameN-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
PubChem CID87725947
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC NameN-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
SMILESCc1ccccc1CN(c1ccc(N(C=O)Cc2ccc(C(F)(F)F)nc2)cc1)S(C)(=O)=O
InChIInChI=1S/C23H22F3N3O3S/c1-17-5-3-4-6-19(17)15-29(33(2,31)32)21-10-8-20(9-11-21)28(16-30)14-18-7-12-22(27-13-18)23(24,25)26/h3-13,16H,14-15H2,1-2H3
InChIKeyJAXWEACSFVYVIY-UHFFFAOYSA-N
XLogP4.54
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
CID 87726081
N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
CID 87856471
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 16660626
4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515245
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 69208048
N,N-dibenzyl-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126119642
4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515248
N-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]formamide
CID 174048843
4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515239
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 1210836
N-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126184390
2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide
CID 69183481

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide?
The IUPAC name of N-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide (CID 87725947) is N-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide.
What is the SMILES notation for N-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide?
The canonical SMILES for N-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide is Cc1ccccc1CN(c1ccc(N(C=O)Cc2ccc(C(F)(F)F)nc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide?
The InChIKey is JAXWEACSFVYVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c1-17-5-3-4-6-19(17)15-29(33(2,31)32)21-10-8-20(9-11-21)28(16-30)14-18-7-12-22(27-13-18)23(24,25)26/h3-13,16H,14-15H2,1-2H3.
What are the key properties of N-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide?
N-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide has a molecular weight of 477.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide is sourced from PubChem (CID 87725947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).