N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)ethanamine;2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

C26H29F3N2O4S — CID 162622180

About N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)ethanamine;2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)ethanamine;2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 162622180) has the molecular formula C26H29F3N2O4S and a molecular weight of 522.59 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)ethanamine;2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)ethanamine;2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 162622180
• Molecular Formula: C26H29F3N2O4S
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.18
• IUPAC Name: N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)ethanamine;2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• SMILES: COc1ccc(CCNCC2CC2)cc1OC.Cc1nc(-c2cccc(C(F)(F)F)c2)c(C(=O)O)s1
• InChI: InChI=1S/C14H21NO2.C12H8F3NO2S/c1-16-13-6-5-11(9-14(13)17-2)7-8-15-10-12-3-4-12;1-6-16-9(10(19-6)11(17)18)7-3-2-4-8(5-7)12(13,14)15/h5-6,9,12,15H,3-4,7-8,10H2,1-2H3;2-5H,1H3,(H,17,18)
• InChIKey: HCUREINEASFPHQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	6.08
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 N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)ethanamine;2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)ethanamine;2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid (CID 162622180) is N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)ethanamine;2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)ethanamine;2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)ethanamine;2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid is COc1ccc(CCNCC2CC2)cc1OC.Cc1nc(-c2cccc(C(F)(F)F)c2)c(C(=O)O)s1.

What is the InChIKey of N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)ethanamine;2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is HCUREINEASFPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C12H8F3NO2S/c1-16-13-6-5-11(9-14(13)17-2)7-8-15-10-12-3-4-12;1-6-16-9(10(19-6)11(17)18)7-3-2-4-8(5-7)12(13,14)15/h5-6,9,12,15H,3-4,7-8,10H2,1-2H3;2-5H,1H3,(H,17,18).

What are the key properties of N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)ethanamine;2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?

N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)ethanamine;2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 522.59 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)ethanamine;2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 162622180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).