N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide

C34H51FN4O5S — CID 87115755

IUPACN-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(CCOCC(=O)NCC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)CC2)c(C)c1C
InChIInChI=1S/C34H51FN4O5S/c1-24-21-31(43-6)25(2)26(3)34(24)45(41,42)39-17-15-38(16-18-39)19-20-44-23-32(40)36-22-27-7-9-28(10-8-27)33(37(4)5)29-11-13-30(35)14-12-29/h11-14,21,27-28,33H,7-10,15-20,22-23H2,1-6H3,(H,36,40)
InChIKeyXOKSFCDIVJVLJL-UHFFFAOYSA-N
MW646.87 g/mol
LogP4.31
Rot. Bonds13

About N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide

N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide (PubChem CID 87115755) has the molecular formula C34H51FN4O5S and a molecular weight of 646.87 g/mol. Its IUPAC name is N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide.

Molecular Properties

Compound NameN-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide
PubChem CID87115755
Molecular FormulaC34H51FN4O5S
Molecular Weight646.87 g/mol
Exact Mass646.36
IUPAC NameN-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(CCOCC(=O)NCC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)CC2)c(C)c1C
InChIInChI=1S/C34H51FN4O5S/c1-24-21-31(43-6)25(2)26(3)34(24)45(41,42)39-17-15-38(16-18-39)19-20-44-23-32(40)36-22-27-7-9-28(10-8-27)33(37(4)5)29-11-13-30(35)14-12-29/h11-14,21,27-28,33H,7-10,15-20,22-23H2,1-6H3,(H,36,40)
InChIKeyXOKSFCDIVJVLJL-UHFFFAOYSA-N
XLogP4.31
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.87
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide?
The IUPAC name of N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide (CID 87115755) is N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide.
What is the SMILES notation for N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide?
The canonical SMILES for N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide is COc1cc(C)c(S(=O)(=O)N2CCN(CCOCC(=O)NCC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)CC2)c(C)c1C.
What is the InChIKey of N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide?
The InChIKey is XOKSFCDIVJVLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51FN4O5S/c1-24-21-31(43-6)25(2)26(3)34(24)45(41,42)39-17-15-38(16-18-39)19-20-44-23-32(40)36-22-27-7-9-28(10-8-27)33(37(4)5)29-11-13-30(35)14-12-29/h11-14,21,27-28,33H,7-10,15-20,22-23H2,1-6H3,(H,36,40).
What are the key properties of N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide?
N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide has a molecular weight of 646.87 g/mol, XLogP of 4.31, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[2-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethoxy]acetamide is sourced from PubChem (CID 87115755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).