N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

C27H25ClF3N5O2 — CID 122537866

About N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 122537866) has the molecular formula C27H25ClF3N5O2 and a molecular weight of 543.98 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
• PubChem CID: 122537866
• Molecular Formula: C27H25ClF3N5O2
• Molecular Weight: 543.98 g/mol
• Exact Mass: 543.16
• IUPAC Name: N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
• SMILES: CC(C)(CNC(=O)c1ccc(NC(=O)C(F)(F)F)cc1)CNc1ncc(Cl)c(C2=CCc3ccccc32)n1
• InChI: InChI=1S/C27H25ClF3N5O2/c1-26(2,14-33-23(37)17-7-10-18(11-8-17)35-24(38)27(29,30)31)15-34-25-32-13-21(28)22(36-25)20-12-9-16-5-3-4-6-19(16)20/h3-8,10-13H,9,14-15H2,1-2H3,(H,33,37)(H,35,38)(H,32,34,36)
• InChIKey: BJDXSPAPSYOGOE-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.98
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The IUPAC name of N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 122537866) is N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

What is the SMILES notation for N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The canonical SMILES for N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is CC(C)(CNC(=O)c1ccc(NC(=O)C(F)(F)F)cc1)CNc1ncc(Cl)c(C2=CCc3ccccc32)n1.

What is the InChIKey of N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The InChIKey is BJDXSPAPSYOGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O2/c1-26(2,14-33-23(37)17-7-10-18(11-8-17)35-24(38)27(29,30)31)15-34-25-32-13-21(28)22(36-25)20-12-9-16-5-3-4-6-19(16)20/h3-8,10-13H,9,14-15H2,1-2H3,(H,33,37)(H,35,38)(H,32,34,36).

What are the key properties of N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 543.98 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 122537866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).