N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide

C29H40FN3O4S — CID 66702678

IUPACN-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
SMILESCc1ccc(S(=O)(=O)N2CCC(OCC(=O)NCC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)C2)cc1
InChIInChI=1S/C29H40FN3O4S/c1-21-4-14-27(15-5-21)38(35,36)33-17-16-26(19-33)37-20-28(34)31-18-22-6-8-23(9-7-22)29(32(2)3)24-10-12-25(30)13-11-24/h4-5,10-15,22-23,26,29H,6-9,16-20H2,1-3H3,(H,31,34)
InChIKeyUMLGTLLJFJZUHW-UHFFFAOYSA-N
MW545.72 g/mol
LogP4.14
Rot. Bonds10

About N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide

N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide (PubChem CID 66702678) has the molecular formula C29H40FN3O4S and a molecular weight of 545.72 g/mol. Its IUPAC name is N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
PubChem CID66702678
Molecular FormulaC29H40FN3O4S
Molecular Weight545.72 g/mol
Exact Mass545.27
IUPAC NameN-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
SMILESCc1ccc(S(=O)(=O)N2CCC(OCC(=O)NCC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)C2)cc1
InChIInChI=1S/C29H40FN3O4S/c1-21-4-14-27(15-5-21)38(35,36)33-17-16-26(19-33)37-20-28(34)31-18-22-6-8-23(9-7-22)29(32(2)3)24-10-12-25(30)13-11-24/h4-5,10-15,22-23,26,29H,6-9,16-20H2,1-3H3,(H,31,34)
InChIKeyUMLGTLLJFJZUHW-UHFFFAOYSA-N
XLogP4.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The IUPAC name of N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide (CID 66702678) is N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide.
What is the SMILES notation for N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The canonical SMILES for N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide is Cc1ccc(S(=O)(=O)N2CCC(OCC(=O)NCC3CCC(C(c4ccc(F)cc4)N(C)C)CC3)C2)cc1.
What is the InChIKey of N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The InChIKey is UMLGTLLJFJZUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O4S/c1-21-4-14-27(15-5-21)38(35,36)33-17-16-26(19-33)37-20-28(34)31-18-22-6-8-23(9-7-22)29(32(2)3)24-10-12-25(30)13-11-24/h4-5,10-15,22-23,26,29H,6-9,16-20H2,1-3H3,(H,31,34).
What are the key properties of N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide has a molecular weight of 545.72 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide is sourced from PubChem (CID 66702678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).