N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene

C34H42F2N4O2S — CID 143752291

About N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene

N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene (PubChem CID 143752291) has the molecular formula C34H42F2N4O2S and a molecular weight of 608.80 g/mol. Its IUPAC name is N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene.

Molecular Properties

• Compound Name: N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene
• PubChem CID: 143752291
• Molecular Formula: C34H42F2N4O2S
• Molecular Weight: 608.80 g/mol
• Exact Mass: 608.30
• IUPAC Name: N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene
• SMILES: CC(F)(F)c1cccc(CNCCCNC(=O)c2cccc(C=O)c2)c1.Cc1ccccc1.Cc1csc(CN(C)C)n1
• InChI: InChI=1S/C20H22F2N2O2.C7H12N2S.C7H8/c1-20(21,22)18-8-3-5-15(12-18)13-23-9-4-10-24-19(26)17-7-2-6-16(11-17)14-25;1-6-5-10-7(8-6)4-9(2)3;1-7-5-3-2-4-6-7/h2-3,5-8,11-12,14,23H,4,9-10,13H2,1H3,(H,24,26);5H,4H2,1-3H3;2-6H,1H3
• InChIKey: GQFRAFWSPNSIDY-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.80
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene?

The IUPAC name of N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene (CID 143752291) is N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene.

What is the SMILES notation for N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene?

The canonical SMILES for N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene is CC(F)(F)c1cccc(CNCCCNC(=O)c2cccc(C=O)c2)c1.Cc1ccccc1.Cc1csc(CN(C)C)n1.

What is the InChIKey of N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene?

The InChIKey is GQFRAFWSPNSIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O2.C7H12N2S.C7H8/c1-20(21,22)18-8-3-5-15(12-18)13-23-9-4-10-24-19(26)17-7-2-6-16(11-17)14-25;1-6-5-10-7(8-6)4-9(2)3;1-7-5-3-2-4-6-7/h2-3,5-8,11-12,14,23H,4,9-10,13H2,1H3,(H,24,26);5H,4H2,1-3H3;2-6H,1H3.

What are the key properties of N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene?

N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene has a molecular weight of 608.80 g/mol, XLogP of 7.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene is sourced from PubChem (CID 143752291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).