N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid

C26H31F6N3O6 — CID 87153011

About N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid

N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87153011) has the molecular formula C26H31F6N3O6 and a molecular weight of 595.54 g/mol. Its IUPAC name is N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87153011
• Molecular Formula: C26H31F6N3O6
• Molecular Weight: 595.54 g/mol
• Exact Mass: 595.21
• IUPAC Name: N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NC1CCC(O)CC1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNCC1CCOCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O4.C2HF3O2/c25-24(26,27)17-3-1-16(2-4-17)22-20(14-28-13-15-9-11-33-12-10-15)21(30-34-22)23(32)29-18-5-7-19(31)8-6-18;3-2(4,5)1(6)7/h1-4,15,18-19,28,31H,5-14H2,(H,29,32);(H,6,7)
• InChIKey: HQHVVDBKCOOSNP-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 133.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.54
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 87153011) is N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCC(O)CC1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNCC1CCOCC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HQHVVDBKCOOSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O4.C2HF3O2/c25-24(26,27)17-3-1-16(2-4-17)22-20(14-28-13-15-9-11-33-12-10-15)21(30-34-22)23(32)29-18-5-7-19(31)8-6-18;3-2(4,5)1(6)7/h1-4,15,18-19,28,31H,5-14H2,(H,29,32);(H,6,7).

What are the key properties of N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?

N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 595.54 g/mol, XLogP of 4.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87153011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).