4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide

C26H21F3N4OS — CID 58396465

IUPAC4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
SMILESCSc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(Cc2ncccc2-c2ccncn2)c1
InChIInChI=1S/C26H21F3N4OS/c1-16-5-6-17(25(34)33-23-14-19(26(27,28)29)7-8-24(23)35-2)12-18(16)13-22-20(4-3-10-31-22)21-9-11-30-15-32-21/h3-12,14-15H,13H2,1-2H3,(H,33,34)
InChIKeyHMVUWZADBMGPLL-UHFFFAOYSA-N
MW494.54 g/mol
LogP6.43
Rot. Bonds6

About 4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide

4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide (PubChem CID 58396465) has the molecular formula C26H21F3N4OS and a molecular weight of 494.54 g/mol. Its IUPAC name is 4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
PubChem CID58396465
Molecular FormulaC26H21F3N4OS
Molecular Weight494.54 g/mol
Exact Mass494.14
IUPAC Name4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
SMILESCSc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(Cc2ncccc2-c2ccncn2)c1
InChIInChI=1S/C26H21F3N4OS/c1-16-5-6-17(25(34)33-23-14-19(26(27,28)29)7-8-24(23)35-2)12-18(16)13-22-20(4-3-10-31-22)21-9-11-30-15-32-21/h3-12,14-15H,13H2,1-2H3,(H,33,34)
InChIKeyHMVUWZADBMGPLL-UHFFFAOYSA-N
XLogP6.43
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide with MolForge

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Related Compounds

Flumatinib
CID 46848036
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850
Type II inhibitor, 2
CID 11518032
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 11648060
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)benzamide
CID 11510392
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(1-methylpiperidin-4-ylamino)quinazolin-6-yl)benzamide
CID 16086077
4-methyl-N-(2-methyl-3-4-methyl-N-(2-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086099

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The IUPAC name of 4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide (CID 58396465) is 4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The canonical SMILES for 4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide is CSc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(Cc2ncccc2-c2ccncn2)c1.
What is the InChIKey of 4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The InChIKey is HMVUWZADBMGPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4OS/c1-16-5-6-17(25(34)33-23-14-19(26(27,28)29)7-8-24(23)35-2)12-18(16)13-22-20(4-3-10-31-22)21-9-11-30-15-32-21/h3-12,14-15H,13H2,1-2H3,(H,33,34).
What are the key properties of 4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide has a molecular weight of 494.54 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 58396465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).