N-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N'-ethyl-N'-methylmethanediamine

C23H26F3N3S — CID 90191383

About N-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N'-ethyl-N'-methylmethanediamine

N-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N'-ethyl-N'-methylmethanediamine (PubChem CID 90191383) has the molecular formula C23H26F3N3S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N'-ethyl-N'-methylmethanediamine.

Molecular Properties

• Compound Name: N-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N'-ethyl-N'-methylmethanediamine
• PubChem CID: 90191383
• Molecular Formula: C23H26F3N3S
• Molecular Weight: 433.54 g/mol
• Exact Mass: 433.18
• IUPAC Name: N-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N'-ethyl-N'-methylmethanediamine
• SMILES: CCN(C)CNc1cc(C)c(Cc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1C
• InChI: InChI=1S/C23H26F3N3S/c1-5-29(4)14-27-20-11-15(2)18(10-16(20)3)12-22-28-21(13-30-22)17-6-8-19(9-7-17)23(24,25)26/h6-11,13,27H,5,12,14H2,1-4H3
• InChIKey: KZUPOFSDZBZGBI-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 28.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.54
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N'-ethyl-N'-methylmethanediamine?

The IUPAC name of N-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N'-ethyl-N'-methylmethanediamine (CID 90191383) is N-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N'-ethyl-N'-methylmethanediamine.

What is the SMILES notation for N-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N'-ethyl-N'-methylmethanediamine?

The canonical SMILES for N-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N'-ethyl-N'-methylmethanediamine is CCN(C)CNc1cc(C)c(Cc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1C.

What is the InChIKey of N-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N'-ethyl-N'-methylmethanediamine?

The InChIKey is KZUPOFSDZBZGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3S/c1-5-29(4)14-27-20-11-15(2)18(10-16(20)3)12-22-28-21(13-30-22)17-6-8-19(9-7-17)23(24,25)26/h6-11,13,27H,5,12,14H2,1-4H3.

What are the key properties of N-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N'-ethyl-N'-methylmethanediamine?

N-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N'-ethyl-N'-methylmethanediamine has a molecular weight of 433.54 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N'-ethyl-N'-methylmethanediamine is sourced from PubChem (CID 90191383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).