4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride

C29H30ClF3N8O — CID 68690269

About 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride

4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 68690269) has the molecular formula C29H30ClF3N8O and a molecular weight of 599.06 g/mol. Its IUPAC name is 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
• PubChem CID: 68690269
• Molecular Formula: C29H30ClF3N8O
• Molecular Weight: 599.06 g/mol
• Exact Mass: 598.22
• IUPAC Name: 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCC[C@H](N)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
• InChI: InChI=1S/C29H29F3N8O.ClH/c1-18-4-7-23(12-26(18)39-28-36-9-8-25(38-28)21-13-34-17-35-14-21)37-27(41)19-5-6-20(24(11-19)29(30,31)32)15-40-10-2-3-22(33)16-40;/h4-9,11-14,17,22H,2-3,10,15-16,33H2,1H3,(H,37,41)(H,36,38,39);1H/t22-;/m0./s1
• InChIKey: ULOKZSXRYDQDLQ-FTBISJDPSA-N
• XLogP: 5.60
• TPSA: 121.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.06
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?

The IUPAC name of 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (CID 68690269) is 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.

What is the SMILES notation for 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?

The canonical SMILES for 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is Cc1ccc(NC(=O)c2ccc(CN3CCC[C@H](N)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl.

What is the InChIKey of 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?

The InChIKey is ULOKZSXRYDQDLQ-FTBISJDPSA-N. The full InChI is InChI=1S/C29H29F3N8O.ClH/c1-18-4-7-23(12-26(18)39-28-36-9-8-25(38-28)21-13-34-17-35-14-21)37-27(41)19-5-6-20(24(11-19)29(30,31)32)15-40-10-2-3-22(33)16-40;/h4-9,11-14,17,22H,2-3,10,15-16,33H2,1H3,(H,37,41)(H,36,38,39);1H/t22-;/m0./s1.

What are the key properties of 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?

4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 599.06 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 68690269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).