4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide

C18H13ClF3N5O — CID 156768851

IUPAC4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H13ClF3N5O/c19-14-9-24-17(26-12-6-4-10(5-7-12)15(23)28)27-16(14)25-13-3-1-2-11(8-13)18(20,21)22/h1-9H,(H2,23,28)(H2,24,25,26,27)
InChIKeyBSFXZTXKQLFEES-UHFFFAOYSA-N
MW407.78 g/mol
LogP4.73
Rot. Bonds5

About 4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide

4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide (PubChem CID 156768851) has the molecular formula C18H13ClF3N5O and a molecular weight of 407.78 g/mol. Its IUPAC name is 4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide
PubChem CID156768851
Molecular FormulaC18H13ClF3N5O
Molecular Weight407.78 g/mol
Exact Mass407.08
IUPAC Name4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H13ClF3N5O/c19-14-9-24-17(26-12-6-4-10(5-7-12)15(23)28)27-16(14)25-13-3-1-2-11(8-13)18(20,21)22/h1-9H,(H2,23,28)(H2,24,25,26,27)
InChIKeyBSFXZTXKQLFEES-UHFFFAOYSA-N
XLogP4.73
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide (CID 156768851) is 4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide is NC(=O)c1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is BSFXZTXKQLFEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O/c19-14-9-24-17(26-12-6-4-10(5-7-12)15(23)28)27-16(14)25-13-3-1-2-11(8-13)18(20,21)22/h1-9H,(H2,23,28)(H2,24,25,26,27).
What are the key properties of 4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide?
4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 407.78 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 156768851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).