N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;hydrochloride

C26H31ClF3N3S — CID 71493915

About N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;hydrochloride

N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;hydrochloride (PubChem CID 71493915) has the molecular formula C26H31ClF3N3S and a molecular weight of 510.07 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;hydrochloride.

Molecular Properties

• Compound Name: N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;hydrochloride
• PubChem CID: 71493915
• Molecular Formula: C26H31ClF3N3S
• Molecular Weight: 510.07 g/mol
• Exact Mass: 509.19
• IUPAC Name: N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;hydrochloride
• SMILES: CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cs2)cc1C.Cl
• InChI: InChI=1S/C26H30F3N3S.ClH/c1-7-32(6)16-30-22-13-17(2)20(12-18(22)3)14-24-31-23(15-33-24)19-8-10-21(11-9-19)25(4,5)26(27,28)29;/h8-13,15-16H,7,14H2,1-6H3;1H/b30-16+
• InChIKey: GZCUERJUXPBZTR-IGNXELRDSA-N
• XLogP: 7.89
• TPSA: 28.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.07
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;hydrochloride?

The IUPAC name of N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;hydrochloride (CID 71493915) is N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;hydrochloride.

What is the SMILES notation for N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;hydrochloride?

The canonical SMILES for N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;hydrochloride is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cs2)cc1C.Cl.

What is the InChIKey of N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;hydrochloride?

The InChIKey is GZCUERJUXPBZTR-IGNXELRDSA-N. The full InChI is InChI=1S/C26H30F3N3S.ClH/c1-7-32(6)16-30-22-13-17(2)20(12-18(22)3)14-24-31-23(15-33-24)19-8-10-21(11-9-19)25(4,5)26(27,28)29;/h8-13,15-16H,7,14H2,1-6H3;1H/b30-16+;.

What are the key properties of N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;hydrochloride?

N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;hydrochloride has a molecular weight of 510.07 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;hydrochloride is sourced from PubChem (CID 71493915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).