1-ethyl-2-(methoxymethyl)-1,6-dimethylcyclohexane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide

C38H51F4N3O4S — CID 177139382

About 1-ethyl-2-(methoxymethyl)-1,6-dimethylcyclohexane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide

1-ethyl-2-(methoxymethyl)-1,6-dimethylcyclohexane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide (PubChem CID 177139382) has the molecular formula C38H51F4N3O4S and a molecular weight of 721.90 g/mol. Its IUPAC name is 1-ethyl-2-(methoxymethyl)-1,6-dimethylcyclohexane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-2-(methoxymethyl)-1,6-dimethylcyclohexane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide
• PubChem CID: 177139382
• Molecular Formula: C38H51F4N3O4S
• Molecular Weight: 721.90 g/mol
• Exact Mass: 721.35
• IUPAC Name: 1-ethyl-2-(methoxymethyl)-1,6-dimethylcyclohexane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide
• SMILES: CCC1(C)C(C)CCCC1COC.COc1ccc2nc(C)sc2c1C(=O)NC1C2CC[C@H](C2)C1C.O=CNc1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C18H22N2O2S.C12H24O.C8H5F4NO/c1-9-11-4-5-12(8-11)16(9)20-18(21)15-14(22-3)7-6-13-17(15)23-10(2)19-13;1-5-12(3)10(2)7-6-8-11(12)9-13-4;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h6-7,9,11-12,16H,4-5,8H2,1-3H3,(H,20,21);10-11H,5-9H2,1-4H3;1-4H,(H,13,14)/t9?,11-,12?,16?;;/m1../s1
• InChIKey: FXOMRAWLHKZIMK-FICJADOUSA-N
• XLogP: 9.68
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.90
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(methoxymethyl)-1,6-dimethylcyclohexane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide?

The IUPAC name of 1-ethyl-2-(methoxymethyl)-1,6-dimethylcyclohexane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide (CID 177139382) is 1-ethyl-2-(methoxymethyl)-1,6-dimethylcyclohexane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide.

What is the SMILES notation for 1-ethyl-2-(methoxymethyl)-1,6-dimethylcyclohexane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide?

The canonical SMILES for 1-ethyl-2-(methoxymethyl)-1,6-dimethylcyclohexane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide is CCC1(C)C(C)CCCC1COC.COc1ccc2nc(C)sc2c1C(=O)NC1C2CC[C@H](C2)C1C.O=CNc1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of 1-ethyl-2-(methoxymethyl)-1,6-dimethylcyclohexane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide?

The InChIKey is FXOMRAWLHKZIMK-FICJADOUSA-N. The full InChI is InChI=1S/C18H22N2O2S.C12H24O.C8H5F4NO/c1-9-11-4-5-12(8-11)16(9)20-18(21)15-14(22-3)7-6-13-17(15)23-10(2)19-13;1-5-12(3)10(2)7-6-8-11(12)9-13-4;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h6-7,9,11-12,16H,4-5,8H2,1-3H3,(H,20,21);10-11H,5-9H2,1-4H3;1-4H,(H,13,14)/t9?,11-,12?,16?;;/m1../s1.

What are the key properties of 1-ethyl-2-(methoxymethyl)-1,6-dimethylcyclohexane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide?

1-ethyl-2-(methoxymethyl)-1,6-dimethylcyclohexane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide has a molecular weight of 721.90 g/mol, XLogP of 9.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(methoxymethyl)-1,6-dimethylcyclohexane;N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide;6-methoxy-2-methyl-N-[(4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 177139382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).