N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[(3-hydroxy-3-phenylpropyl)-methylamino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid

C30H32ClF3N6O4 — CID 68535588

About N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[(3-hydroxy-3-phenylpropyl)-methylamino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid

N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[(3-hydroxy-3-phenylpropyl)-methylamino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid (PubChem CID 68535588) has the molecular formula C30H32ClF3N6O4 and a molecular weight of 633.07 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[(3-hydroxy-3-phenylpropyl)-methylamino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[(3-hydroxy-3-phenylpropyl)-methylamino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
• PubChem CID: 68535588
• Molecular Formula: C30H32ClF3N6O4
• Molecular Weight: 633.07 g/mol
• Exact Mass: 632.21
• IUPAC Name: N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[(3-hydroxy-3-phenylpropyl)-methylamino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
• SMILES: CN(CCC(O)c1ccccc1)Cc1ccc(C(=O)NN(c2nc(C#N)ncc2Cl)C2CCCC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H31ClN6O2.C2HF3O2/c1-34(16-15-25(36)21-7-3-2-4-8-21)19-20-11-13-22(14-12-20)28(37)33-35(23-9-5-6-10-23)27-24(29)18-31-26(17-30)32-27;3-2(4,5)1(6)7/h2-4,7-8,11-14,18,23,25,36H,5-6,9-10,15-16,19H2,1H3,(H,33,37);(H,6,7)
• InChIKey: ZJDBRXPWCYWDAD-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 142.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.07
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[(3-hydroxy-3-phenylpropyl)-methylamino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[(3-hydroxy-3-phenylpropyl)-methylamino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid (CID 68535588) is N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[(3-hydroxy-3-phenylpropyl)-methylamino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[(3-hydroxy-3-phenylpropyl)-methylamino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[(3-hydroxy-3-phenylpropyl)-methylamino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid is CN(CCC(O)c1ccccc1)Cc1ccc(C(=O)NN(c2nc(C#N)ncc2Cl)C2CCCC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[(3-hydroxy-3-phenylpropyl)-methylamino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The InChIKey is ZJDBRXPWCYWDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2.C2HF3O2/c1-34(16-15-25(36)21-7-3-2-4-8-21)19-20-11-13-22(14-12-20)28(37)33-35(23-9-5-6-10-23)27-24(29)18-31-26(17-30)32-27;3-2(4,5)1(6)7/h2-4,7-8,11-14,18,23,25,36H,5-6,9-10,15-16,19H2,1H3,(H,33,37);(H,6,7).

What are the key properties of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[(3-hydroxy-3-phenylpropyl)-methylamino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[(3-hydroxy-3-phenylpropyl)-methylamino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 633.07 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[(3-hydroxy-3-phenylpropyl)-methylamino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68535588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).