N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[[2-(hydroxymethyl)-4-methoxy-6-methylphenyl]sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid

C29H33F3N4O8S — CID 66648070

IUPACN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[[2-(hydroxymethyl)-4-methoxy-6-methylphenyl]sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCCc3ccc(C4=NCCN4)cc3)co2)c(CO)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N4O6S.C2HF3O2/c1-18-12-23(36-3)13-21(16-32)25(18)38(34,35)31(2)15-24-14-22(17-37-24)27(33)30-9-8-19-4-6-20(7-5-19)26-28-10-11-29-26;3-2(4,5)1(6)7/h4-7,12-14,17,32H,8-11,15-16H2,1-3H3,(H,28,29)(H,30,33);(H,6,7)
InChIKeyRWHFEQKBCLVCSK-UHFFFAOYSA-N
MW654.66 g/mol
LogP2.87
Rot. Bonds11

About N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[[2-(hydroxymethyl)-4-methoxy-6-methylphenyl]sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[[2-(hydroxymethyl)-4-methoxy-6-methylphenyl]sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66648070) has the molecular formula C29H33F3N4O8S and a molecular weight of 654.66 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[[2-(hydroxymethyl)-4-methoxy-6-methylphenyl]sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[[2-(hydroxymethyl)-4-methoxy-6-methylphenyl]sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66648070
Molecular FormulaC29H33F3N4O8S
Molecular Weight654.66 g/mol
Exact Mass654.20
IUPAC NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[[2-(hydroxymethyl)-4-methoxy-6-methylphenyl]sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCCc3ccc(C4=NCCN4)cc3)co2)c(CO)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N4O6S.C2HF3O2/c1-18-12-23(36-3)13-21(16-32)25(18)38(34,35)31(2)15-24-14-22(17-37-24)27(33)30-9-8-19-4-6-20(7-5-19)26-28-10-11-29-26;3-2(4,5)1(6)7/h4-7,12-14,17,32H,8-11,15-16H2,1-3H3,(H,28,29)(H,30,33);(H,6,7)
InChIKeyRWHFEQKBCLVCSK-UHFFFAOYSA-N
XLogP2.87
TPSA170.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.66
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[[2-(hydroxymethyl)-4-methoxy-6-methylphenyl]sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[[2-(hydroxymethyl)-4-methoxy-6-methylphenyl]sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid (CID 66648070) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[[2-(hydroxymethyl)-4-methoxy-6-methylphenyl]sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[[2-(hydroxymethyl)-4-methoxy-6-methylphenyl]sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[[2-(hydroxymethyl)-4-methoxy-6-methylphenyl]sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCCc3ccc(C4=NCCN4)cc3)co2)c(CO)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[[2-(hydroxymethyl)-4-methoxy-6-methylphenyl]sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RWHFEQKBCLVCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S.C2HF3O2/c1-18-12-23(36-3)13-21(16-32)25(18)38(34,35)31(2)15-24-14-22(17-37-24)27(33)30-9-8-19-4-6-20(7-5-19)26-28-10-11-29-26;3-2(4,5)1(6)7/h4-7,12-14,17,32H,8-11,15-16H2,1-3H3,(H,28,29)(H,30,33);(H,6,7).
What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[[2-(hydroxymethyl)-4-methoxy-6-methylphenyl]sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[[2-(hydroxymethyl)-4-methoxy-6-methylphenyl]sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 654.66 g/mol, XLogP of 2.87, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[[2-(hydroxymethyl)-4-methoxy-6-methylphenyl]sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66648070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).