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

C20H17F3N4O3S — CID 90041838

IUPACN-methylsulfonyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(C(=O)NS(C)(=O)=O)c2)c1
InChIInChI=1S/C20H17F3N4O3S/c1-12-8-15(13-4-3-5-14(10-13)18(28)27-31(2,29)30)11-16(9-12)25-19-24-7-6-17(26-19)20(21,22)23/h3-11H,1-2H3,(H,27,28)(H,24,25,26)
InChIKeySEADPTPJVBBSPW-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.90
Rot. Bonds5

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

N-methylsulfonyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 90041838) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is N-methylsulfonyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-methylsulfonyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID90041838
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC NameN-methylsulfonyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(C(=O)NS(C)(=O)=O)c2)c1
InChIInChI=1S/C20H17F3N4O3S/c1-12-8-15(13-4-3-5-14(10-13)18(28)27-31(2,29)30)11-16(9-12)25-19-24-7-6-17(26-19)20(21,22)23/h3-11H,1-2H3,(H,27,28)(H,24,25,26)
InChIKeySEADPTPJVBBSPW-UHFFFAOYSA-N
XLogP3.90
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Defactinib
CID 25117126
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
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
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16109016
Aminoquinazoline amide, 35
CID 25138148
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
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11689855
N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748
Aminopyrimidine amide urea, 23a
CID 16118603

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of N-methylsulfonyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide (CID 90041838) is N-methylsulfonyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for N-methylsulfonyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for N-methylsulfonyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(C(=O)NS(C)(=O)=O)c2)c1.
What is the InChIKey of N-methylsulfonyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is SEADPTPJVBBSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c1-12-8-15(13-4-3-5-14(10-13)18(28)27-31(2,29)30)11-16(9-12)25-19-24-7-6-17(26-19)20(21,22)23/h3-11H,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of N-methylsulfonyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide?
N-methylsulfonyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 450.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 90041838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).