N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide

C31H44FN3O5S — CID 66703212

IUPACN-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(OCC(=O)NCC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)C2)c(C)c1
InChIInChI=1S/C31H44FN3O5S/c1-21-16-28(39-5)17-22(2)31(21)41(37,38)35-15-14-27(19-35)40-20-29(36)33-18-23-6-8-24(9-7-23)30(34(3)4)25-10-12-26(32)13-11-25/h10-13,16-17,23-24,27,30H,6-9,14-15,18-20H2,1-5H3,(H,33,36)
InChIKeyAHIDLBNZFZRKJZ-UHFFFAOYSA-N
MW589.77 g/mol
LogP4.46
Rot. Bonds11

About N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide

N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide (PubChem CID 66703212) has the molecular formula C31H44FN3O5S and a molecular weight of 589.77 g/mol. Its IUPAC name is N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
PubChem CID66703212
Molecular FormulaC31H44FN3O5S
Molecular Weight589.77 g/mol
Exact Mass589.30
IUPAC NameN-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(OCC(=O)NCC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)C2)c(C)c1
InChIInChI=1S/C31H44FN3O5S/c1-21-16-28(39-5)17-22(2)31(21)41(37,38)35-15-14-27(19-35)40-20-29(36)33-18-23-6-8-24(9-7-23)30(34(3)4)25-10-12-26(32)13-11-25/h10-13,16-17,23-24,27,30H,6-9,14-15,18-20H2,1-5H3,(H,33,36)
InChIKeyAHIDLBNZFZRKJZ-UHFFFAOYSA-N
XLogP4.46
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.77
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The IUPAC name of N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide (CID 66703212) is N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide.
What is the SMILES notation for N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The canonical SMILES for N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide is COc1cc(C)c(S(=O)(=O)N2CCC(OCC(=O)NCC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)C2)c(C)c1.
What is the InChIKey of N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The InChIKey is AHIDLBNZFZRKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN3O5S/c1-21-16-28(39-5)17-22(2)31(21)41(37,38)35-15-14-27(19-35)40-20-29(36)33-18-23-6-8-24(9-7-23)30(34(3)4)25-10-12-26(32)13-11-25/h10-13,16-17,23-24,27,30H,6-9,14-15,18-20H2,1-5H3,(H,33,36).
What are the key properties of N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide has a molecular weight of 589.77 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide is sourced from PubChem (CID 66703212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).