3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene

C36H43F2N5O3 — CID 143783061

About 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene

3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene (PubChem CID 143783061) has the molecular formula C36H43F2N5O3 and a molecular weight of 631.77 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene.

Molecular Properties

• Compound Name: 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene
• PubChem CID: 143783061
• Molecular Formula: C36H43F2N5O3
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.33
• IUPAC Name: 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene
• SMILES: Cc1ccccc1.Cc1coc(C2CCCN2C(=O)c2cc(CF)cc(C(=O)NCCCNCc3cncc(C(C)(C)F)c3)c2)n1
• InChI: InChI=1S/C29H35F2N5O3.C7H8/c1-19-18-39-27(35-19)25-6-4-9-36(25)28(38)23-11-20(14-30)10-22(13-23)26(37)34-8-5-7-32-15-21-12-24(17-33-16-21)29(2,3)31;1-7-5-3-2-4-6-7/h10-13,16-18,25,32H,4-9,14-15H2,1-3H3,(H,34,37);2-6H,1H3
• InChIKey: AGMPTYSDPHJBIA-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 100.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene?

The IUPAC name of 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene (CID 143783061) is 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene.

What is the SMILES notation for 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene?

The canonical SMILES for 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene is Cc1ccccc1.Cc1coc(C2CCCN2C(=O)c2cc(CF)cc(C(=O)NCCCNCc3cncc(C(C)(C)F)c3)c2)n1.

What is the InChIKey of 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene?

The InChIKey is AGMPTYSDPHJBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O3.C7H8/c1-19-18-39-27(35-19)25-6-4-9-36(25)28(38)23-11-20(14-30)10-22(13-23)26(37)34-8-5-7-32-15-21-12-24(17-33-16-21)29(2,3)31;1-7-5-3-2-4-6-7/h10-13,16-18,25,32H,4-9,14-15H2,1-3H3,(H,34,37);2-6H,1H3.

What are the key properties of 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene?

3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene has a molecular weight of 631.77 g/mol, XLogP of 6.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(fluoromethyl)-N-[3-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methylamino]propyl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene is sourced from PubChem (CID 143783061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).