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

C30H35F3N4O7S — CID 67328854

IUPACN-[[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3ccc(C4=NCC(C)(C)N4)cc3)co2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N4O5S.C2HF3O2/c1-18-11-23(36-6)12-19(2)25(18)38(34,35)32(5)15-24-13-22(16-37-24)27(33)29-14-20-7-9-21(10-8-20)26-30-17-28(3,4)31-26;3-2(4,5)1(6)7/h7-13,16H,14-15,17H2,1-6H3,(H,29,33)(H,30,31);(H,6,7)
InChIKeyYDYMELSOJXFWDT-UHFFFAOYSA-N
MW652.69 g/mol
LogP4.42
Rot. Bonds9

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

N-[[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67328854) has the molecular formula C30H35F3N4O7S and a molecular weight of 652.69 g/mol. Its IUPAC name is N-[[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67328854
Molecular FormulaC30H35F3N4O7S
Molecular Weight652.69 g/mol
Exact Mass652.22
IUPAC NameN-[[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3ccc(C4=NCC(C)(C)N4)cc3)co2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N4O5S.C2HF3O2/c1-18-11-23(36-6)12-19(2)25(18)38(34,35)32(5)15-24-13-22(16-37-24)27(33)29-14-20-7-9-21(10-8-20)26-30-17-28(3,4)31-26;3-2(4,5)1(6)7/h7-13,16H,14-15,17H2,1-6H3,(H,29,33)(H,30,31);(H,6,7)
InChIKeyYDYMELSOJXFWDT-UHFFFAOYSA-N
XLogP4.42
TPSA150.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.69
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)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-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid (CID 67328854) is N-[[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)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-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)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-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)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(C4=NCC(C)(C)N4)cc3)co2)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YDYMELSOJXFWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S.C2HF3O2/c1-18-11-23(36-6)12-19(2)25(18)38(34,35)32(5)15-24-13-22(16-37-24)27(33)29-14-20-7-9-21(10-8-20)26-30-17-28(3,4)31-26;3-2(4,5)1(6)7/h7-13,16H,14-15,17H2,1-6H3,(H,29,33)(H,30,31);(H,6,7).
What are the key properties of N-[[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 652.69 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67328854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).