3-(difluoromethyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene

C35H40F2N4O3S — CID 143783035

About 3-(difluoromethyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene

3-(difluoromethyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene (PubChem CID 143783035) has the molecular formula C35H40F2N4O3S and a molecular weight of 634.79 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene
• PubChem CID: 143783035
• Molecular Formula: C35H40F2N4O3S
• Molecular Weight: 634.79 g/mol
• Exact Mass: 634.28
• IUPAC Name: 3-(difluoromethyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene
• SMILES: COc1cccc(CNCCCNC(=O)c2cc(C(=O)N3CCCC3c3nc(C)cs3)cc(C(F)F)c2)c1.Cc1ccccc1
• InChI: InChI=1S/C28H32F2N4O3S.C7H8/c1-18-17-38-27(33-18)24-8-4-11-34(24)28(36)22-14-20(25(29)30)13-21(15-22)26(35)32-10-5-9-31-16-19-6-3-7-23(12-19)37-2;1-7-5-3-2-4-6-7/h3,6-7,12-15,17,24-25,31H,4-5,8-11,16H2,1-2H3,(H,32,35);2-6H,1H3
• InChIKey: SVPRWPUCEQCFBS-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.79
LogP ≤ 5	7.28
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-(difluoromethyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene?

The IUPAC name of 3-(difluoromethyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene (CID 143783035) is 3-(difluoromethyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene.

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

The canonical SMILES for 3-(difluoromethyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene is COc1cccc(CNCCCNC(=O)c2cc(C(=O)N3CCCC3c3nc(C)cs3)cc(C(F)F)c2)c1.Cc1ccccc1.

What is the InChIKey of 3-(difluoromethyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene?

The InChIKey is SVPRWPUCEQCFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O3S.C7H8/c1-18-17-38-27(33-18)24-8-4-11-34(24)28(36)22-14-20(25(29)30)13-21(15-22)26(35)32-10-5-9-31-16-19-6-3-7-23(12-19)37-2;1-7-5-3-2-4-6-7/h3,6-7,12-15,17,24-25,31H,4-5,8-11,16H2,1-2H3,(H,32,35);2-6H,1H3.

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

3-(difluoromethyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene has a molecular weight of 634.79 g/mol, XLogP of 7.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene is sourced from PubChem (CID 143783035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).