N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide

C32H38F5N7O — CID 138551474

About N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide

N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 138551474) has the molecular formula C32H38F5N7O and a molecular weight of 631.69 g/mol. Its IUPAC name is N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
• PubChem CID: 138551474
• Molecular Formula: C32H38F5N7O
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.31
• IUPAC Name: N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
• SMILES: C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C(C)(C)C)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C
• InChI: InChI=1S/C32H38F5N7O/c1-20-19-43(9-8-41(20)5)28-16-26(34)24(15-27(28)40-29(45)23-7-6-22(33)14-25(23)32(35,36)37)21-17-38-30(39-18-21)42-10-12-44(13-11-42)31(2,3)4/h6-7,14-18,20H,8-13,19H2,1-5H3,(H,40,45)/t20-/m0/s1
• InChIKey: FECYEYRJVWGNAQ-FQEVSTJZSA-N
• XLogP: 5.75
• TPSA: 67.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 138551474) is N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide is C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C(C)(C)C)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C.

What is the InChIKey of N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

The InChIKey is FECYEYRJVWGNAQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H38F5N7O/c1-20-19-43(9-8-41(20)5)28-16-26(34)24(15-27(28)40-29(45)23-7-6-22(33)14-25(23)32(35,36)37)21-17-38-30(39-18-21)42-10-12-44(13-11-42)31(2,3)4/h6-7,14-18,20H,8-13,19H2,1-5H3,(H,40,45)/t20-/m0/s1.

What are the key properties of N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 631.69 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 138551474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).