N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid

C29H34F3N3O7S — CID 67328357

About N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid

N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67328357) has the molecular formula C29H34F3N3O7S and a molecular weight of 625.67 g/mol. Its IUPAC name is N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67328357
• Molecular Formula: C29H34F3N3O7S
• Molecular Weight: 625.67 g/mol
• Exact Mass: 625.21
• IUPAC Name: N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3ccc(CN4CCC4)cc3)co2)c(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H33N3O5S.C2HF3O2/c1-19-12-24(34-4)13-20(2)26(19)36(32,33)29(3)17-25-14-23(18-35-25)27(31)28-15-21-6-8-22(9-7-21)16-30-10-5-11-30;3-2(4,5)1(6)7/h6-9,12-14,18H,5,10-11,15-17H2,1-4H3,(H,28,31);(H,6,7)
• InChIKey: KJENMKXRABDPRN-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 129.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.67
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid (CID 67328357) is N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3ccc(CN4CCC4)cc3)co2)c(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is KJENMKXRABDPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S.C2HF3O2/c1-19-12-24(34-4)13-20(2)26(19)36(32,33)29(3)17-25-14-23(18-35-25)27(31)28-15-21-6-8-22(9-7-21)16-30-10-5-11-30;3-2(4,5)1(6)7/h6-9,12-14,18H,5,10-11,15-17H2,1-4H3,(H,28,31);(H,6,7).

What are the key properties of N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?

N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 625.67 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67328357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).