3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide

C29H32ClF3N6O3S — CID 169172276

About 3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide

3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide (PubChem CID 169172276) has the molecular formula C29H32ClF3N6O3S and a molecular weight of 637.13 g/mol. Its IUPAC name is 3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
• PubChem CID: 169172276
• Molecular Formula: C29H32ClF3N6O3S
• Molecular Weight: 637.13 g/mol
• Exact Mass: 636.19
• IUPAC Name: 3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
• SMILES: NC1CC(CNCc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCN(c5cc(C(F)(F)F)cc(Cl)n5)CC4)cc3)c2)C1
• InChI: InChI=1S/C29H32ClF3N6O3S/c30-26-15-22(29(31,32)33)16-27(37-26)38-8-10-39(11-9-38)43(41,42)25-6-4-24(5-7-25)36-28(40)21-3-1-2-19(12-21)17-35-18-20-13-23(34)14-20/h1-7,12,15-16,20,23,35H,8-11,13-14,17-18,34H2,(H,36,40)
• InChIKey: PSXCMJTUUJKWJB-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 120.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.13
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide?

The IUPAC name of 3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide (CID 169172276) is 3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide.

What is the SMILES notation for 3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide?

The canonical SMILES for 3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide is NC1CC(CNCc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCN(c5cc(C(F)(F)F)cc(Cl)n5)CC4)cc3)c2)C1.

What is the InChIKey of 3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide?

The InChIKey is PSXCMJTUUJKWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N6O3S/c30-26-15-22(29(31,32)33)16-27(37-26)38-8-10-39(11-9-38)43(41,42)25-6-4-24(5-7-25)36-28(40)21-3-1-2-19(12-21)17-35-18-20-13-23(34)14-20/h1-7,12,15-16,20,23,35H,8-11,13-14,17-18,34H2,(H,36,40).

What are the key properties of 3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide?

3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide has a molecular weight of 637.13 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide is sourced from PubChem (CID 169172276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).