N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide

C30H36F3N5O6S — CID 86712428

IUPACN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)C(C)c2cc(C(=O)NCCc3ccc(C4=NCCN4)cc3)co2)c(C)c1.NC(=O)C(F)(F)F
InChIInChI=1S/C28H34N4O5S.C2H2F3NO/c1-18-14-24(36-5)15-19(2)26(18)38(34,35)32(4)20(3)25-16-23(17-37-25)28(33)31-11-10-21-6-8-22(9-7-21)27-29-12-13-30-27;3-2(4,5)1(6)7/h6-9,14-17,20H,10-13H2,1-5H3,(H,29,30)(H,31,33);(H2,6,7)
InChIKeyVMJRJFHKDVPNTF-UHFFFAOYSA-N
MW651.71 g/mol
LogP3.64
Rot. Bonds10

About N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide (PubChem CID 86712428) has the molecular formula C30H36F3N5O6S and a molecular weight of 651.71 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide
PubChem CID86712428
Molecular FormulaC30H36F3N5O6S
Molecular Weight651.71 g/mol
Exact Mass651.23
IUPAC NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)C(C)c2cc(C(=O)NCCc3ccc(C4=NCCN4)cc3)co2)c(C)c1.NC(=O)C(F)(F)F
InChIInChI=1S/C28H34N4O5S.C2H2F3NO/c1-18-14-24(36-5)15-19(2)26(18)38(34,35)32(4)20(3)25-16-23(17-37-25)28(33)31-11-10-21-6-8-22(9-7-21)27-29-12-13-30-27;3-2(4,5)1(6)7/h6-9,14-17,20H,10-13H2,1-5H3,(H,29,30)(H,31,33);(H2,6,7)
InChIKeyVMJRJFHKDVPNTF-UHFFFAOYSA-N
XLogP3.64
TPSA156.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.71
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide with MolForge

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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-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide (CID 86712428) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide is COc1cc(C)c(S(=O)(=O)N(C)C(C)c2cc(C(=O)NCCc3ccc(C4=NCCN4)cc3)co2)c(C)c1.NC(=O)C(F)(F)F.
What is the InChIKey of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide?
The InChIKey is VMJRJFHKDVPNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S.C2H2F3NO/c1-18-14-24(36-5)15-19(2)26(18)38(34,35)32(4)20(3)25-16-23(17-37-25)28(33)31-11-10-21-6-8-22(9-7-21)27-29-12-13-30-27;3-2(4,5)1(6)7/h6-9,14-17,20H,10-13H2,1-5H3,(H,29,30)(H,31,33);(H2,6,7).
What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide?
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide has a molecular weight of 651.71 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]furan-3-carboxamide;2,2,2-trifluoroacetamide is sourced from PubChem (CID 86712428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).