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

C28H37F2N3O4S — CID 66702698

IUPACN-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(CNC(=O)COC2CCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C28H37F2N3O4S/c1-32(2)28(22-4-3-5-24(30)16-22)21-8-6-20(7-9-21)17-31-27(34)19-37-25-14-15-33(18-25)38(35,36)26-12-10-23(29)11-13-26/h3-5,10-13,16,20-21,25,28H,6-9,14-15,17-19H2,1-2H3,(H,31,34)
InChIKeyGOXCLWVPVZBFQB-UHFFFAOYSA-N
MW549.68 g/mol
LogP3.97
Rot. Bonds10

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

N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide (PubChem CID 66702698) has the molecular formula C28H37F2N3O4S and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
PubChem CID66702698
Molecular FormulaC28H37F2N3O4S
Molecular Weight549.68 g/mol
Exact Mass549.25
IUPAC NameN-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(CNC(=O)COC2CCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C28H37F2N3O4S/c1-32(2)28(22-4-3-5-24(30)16-22)21-8-6-20(7-9-21)17-31-27(34)19-37-25-14-15-33(18-25)38(35,36)26-12-10-23(29)11-13-26/h3-5,10-13,16,20-21,25,28H,6-9,14-15,17-19H2,1-2H3,(H,31,34)
InChIKeyGOXCLWVPVZBFQB-UHFFFAOYSA-N
XLogP3.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The IUPAC name of N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide (CID 66702698) is N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide.
What is the SMILES notation for N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The canonical SMILES for N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide is CN(C)C(c1cccc(F)c1)C1CCC(CNC(=O)COC2CCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The InChIKey is GOXCLWVPVZBFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N3O4S/c1-32(2)28(22-4-3-5-24(30)16-22)21-8-6-20(7-9-21)17-31-27(34)19-37-25-14-15-33(18-25)38(35,36)26-12-10-23(29)11-13-26/h3-5,10-13,16,20-21,25,28H,6-9,14-15,17-19H2,1-2H3,(H,31,34).
What are the key properties of N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide has a molecular weight of 549.68 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide is sourced from PubChem (CID 66702698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).