N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate

C59H40Cl2F6N8O7 — CID 123289084

About N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate

N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate (PubChem CID 123289084) has the molecular formula C59H40Cl2F6N8O7 and a molecular weight of 1157.91 g/mol. Its IUPAC name is N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate.

Molecular Properties

• Compound Name: N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate
• PubChem CID: 123289084
• Molecular Formula: C59H40Cl2F6N8O7
• Molecular Weight: 1157.91 g/mol
• Exact Mass: 1156.23
• IUPAC Name: N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate
• SMILES: O=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(OC(=O)c4ccccc4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C33H22ClF3N4O4.C26H18ClF3N4O3/c34-28-14-11-25(40-30(43)22-7-4-8-23(16-22)33(35,36)37)17-27(28)29(42)15-20-18-38-32(39-19-20)41-24-9-12-26(13-10-24)45-31(44)21-5-2-1-3-6-21;27-22-9-6-19(33-24(37)16-2-1-3-17(11-16)26(28,29)30)12-21(22)23(36)10-15-13-31-25(32-14-15)34-18-4-7-20(35)8-5-18/h1-14,16-19H,15H2,(H,40,43)(H,38,39,41);1-9,11-14,35H,10H2,(H,33,37)(H,31,32,34)
• InChIKey: GSWDYTHZGSDYHQ-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 214.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.91
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate?

The IUPAC name of N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate (CID 123289084) is N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate.

What is the SMILES notation for N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate?

The canonical SMILES for N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate is O=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(OC(=O)c4ccccc4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate?

The InChIKey is GSWDYTHZGSDYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22ClF3N4O4.C26H18ClF3N4O3/c34-28-14-11-25(40-30(43)22-7-4-8-23(16-22)33(35,36)37)17-27(28)29(42)15-20-18-38-32(39-19-20)41-24-9-12-26(13-10-24)45-31(44)21-5-2-1-3-6-21;27-22-9-6-19(33-24(37)16-2-1-3-17(11-16)26(28,29)30)12-21(22)23(36)10-15-13-31-25(32-14-15)34-18-4-7-20(35)8-5-18/h1-14,16-19H,15H2,(H,40,43)(H,38,39,41);1-9,11-14,35H,10H2,(H,33,37)(H,31,32,34).

What are the key properties of N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate?

N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate has a molecular weight of 1157.91 g/mol, XLogP of 14.06, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide;[4-[[5-[2-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxoethyl]pyrimidin-2-yl]amino]phenyl] benzoate is sourced from PubChem (CID 123289084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).