2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide

C21H18F3N5O2 — CID 144732168

IUPAC2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESCc1ncc(NC(=O)c2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1
InChIInChI=1S/C21H18F3N5O2/c1-12-6-7-16(9-18(12)19(30)27-17-10-25-13(2)26-11-17)29-20(31)28-15-5-3-4-14(8-15)21(22,23)24/h3-11H,1-2H3,(H,27,30)(H2,28,29,31)
InChIKeyYADXCKYFSNGEEJ-UHFFFAOYSA-N
MW429.40 g/mol
LogP5.01
Rot. Bonds4

About 2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide

2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 144732168) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound Name2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
PubChem CID144732168
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESCc1ncc(NC(=O)c2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1
InChIInChI=1S/C21H18F3N5O2/c1-12-6-7-16(9-18(12)19(30)27-17-10-25-13(2)26-11-17)29-20(31)28-15-5-3-4-14(8-15)21(22,23)24/h3-11H,1-2H3,(H,27,30)(H2,28,29,31)
InChIKeyYADXCKYFSNGEEJ-UHFFFAOYSA-N
XLogP5.01
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
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CID 59652745
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4101764
1-[2-(4,5-dimethylimidazol-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121112819
N-(5-methoxy-3-pyridinyl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68845366
2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 71556703
N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 90644807
1-[3-(tert-butylamino)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 146622176
2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 24823425
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 68505609

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The IUPAC name of 2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 144732168) is 2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for 2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for 2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is Cc1ncc(NC(=O)c2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1.
What is the InChIKey of 2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The InChIKey is YADXCKYFSNGEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-12-6-7-16(9-18(12)19(30)27-17-10-25-13(2)26-11-17)29-20(31)28-15-5-3-4-14(8-15)21(22,23)24/h3-11H,1-2H3,(H,27,30)(H2,28,29,31).
What are the key properties of 2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 429.40 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 144732168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).