2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C25H17ClF3N5O3 — CID 24962910

IUPAC2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H17ClF3N5O3/c26-21-9-6-17(32-22(36)14-2-1-3-15(10-14)25(27,28)29)11-20(21)23(37)33-18-12-30-24(31-13-18)34-16-4-7-19(35)8-5-16/h1-13,35H,(H,32,36)(H,33,37)(H,30,31,34)
InChIKeyOZMWZOICDAKZQT-UHFFFAOYSA-N
MW527.89 g/mol
LogP6.10
Rot. Bonds6

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

2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 24962910) has the molecular formula C25H17ClF3N5O3 and a molecular weight of 527.89 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID24962910
Molecular FormulaC25H17ClF3N5O3
Molecular Weight527.89 g/mol
Exact Mass527.10
IUPAC Name2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H17ClF3N5O3/c26-21-9-6-17(32-22(36)14-2-1-3-15(10-14)25(27,28)29)11-20(21)23(37)33-18-12-30-24(31-13-18)34-16-4-7-19(35)8-5-16/h1-13,35H,(H,32,36)(H,33,37)(H,30,31,34)
InChIKeyOZMWZOICDAKZQT-UHFFFAOYSA-N
XLogP6.10
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.89
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 24962910) is 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is OZMWZOICDAKZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N5O3/c26-21-9-6-17(32-22(36)14-2-1-3-15(10-14)25(27,28)29)11-20(21)23(37)33-18-12-30-24(31-13-18)34-16-4-7-19(35)8-5-16/h1-13,35H,(H,32,36)(H,33,37)(H,30,31,34).
What are the key properties of 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 527.89 g/mol, XLogP of 6.10, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-hydroxyanilino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 24962910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).