2-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide

C32H37F3N8O2 — CID 121476005

About 2-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide

2-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 121476005) has the molecular formula C32H37F3N8O2 and a molecular weight of 622.70 g/mol. Its IUPAC name is 2-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 121476005
• Molecular Formula: C32H37F3N8O2
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.30
• IUPAC Name: 2-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide
• SMILES: CCN1CCN(Cc2cc(C(F)(F)F)ccc2C(=O)Nc2cccc(Cc3nccn3-c3ccnc(NC[C@H](C)O)n3)c2)CC1
• InChI: InChI=1S/C32H37F3N8O2/c1-3-41-13-15-42(16-14-41)21-24-19-25(32(33,34)35)7-8-27(24)30(45)39-26-6-4-5-23(17-26)18-29-36-11-12-43(29)28-9-10-37-31(40-28)38-20-22(2)44/h4-12,17,19,22,44H,3,13-16,18,20-21H2,1-2H3,(H,39,45)(H,37,38,40)/t22-/m0/s1
• InChIKey: MTCQHMYLXCOJFM-QFIPXVFZSA-N
• XLogP: 4.45
• TPSA: 111.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide (CID 121476005) is 2-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for 2-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide is CCN1CCN(Cc2cc(C(F)(F)F)ccc2C(=O)Nc2cccc(Cc3nccn3-c3ccnc(NC[C@H](C)O)n3)c2)CC1.

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

The InChIKey is MTCQHMYLXCOJFM-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H37F3N8O2/c1-3-41-13-15-42(16-14-41)21-24-19-25(32(33,34)35)7-8-27(24)30(45)39-26-6-4-5-23(17-26)18-29-36-11-12-43(29)28-9-10-37-31(40-28)38-20-22(2)44/h4-12,17,19,22,44H,3,13-16,18,20-21H2,1-2H3,(H,39,45)(H,37,38,40)/t22-/m0/s1.

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

2-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 622.70 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 121476005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).