4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide

C31H32F3N7O — CID 11284583

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11284583) has the molecular formula C31H32F3N7O and a molecular weight of 575.64 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 11284583
• Molecular Formula: C31H32F3N7O
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.26
• IUPAC Name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4cc(-c5cncnc5)ccn4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H32F3N7O/c1-3-40-10-12-41(13-11-40)19-24-6-5-23(14-27(24)31(32,33)34)30(42)38-26-7-4-21(2)28(16-26)39-29-15-22(8-9-37-29)25-17-35-20-36-18-25/h4-9,14-18,20H,3,10-13,19H2,1-2H3,(H,37,39)(H,38,42)
• InChIKey: LBNXHESAYIVWRU-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 11284583) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4cc(-c5cncnc5)ccn4)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is LBNXHESAYIVWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O/c1-3-40-10-12-41(13-11-40)19-24-6-5-23(14-27(24)31(32,33)34)30(42)38-26-7-4-21(2)28(16-26)39-29-15-22(8-9-37-29)25-17-35-20-36-18-25/h4-9,14-18,20H,3,10-13,19H2,1-2H3,(H,37,39)(H,38,42).

What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide?

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 575.64 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11284583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).