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

C28H37ClFN3O4S — CID 66702679

IUPACN-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
SMILESCN(C)C(c1ccc(Cl)cc1)C1CCC(CNC(=O)COC2CCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C28H37ClFN3O4S/c1-32(2)28(22-7-9-23(29)10-8-22)21-5-3-20(4-6-21)17-31-27(34)19-37-25-15-16-33(18-25)38(35,36)26-13-11-24(30)12-14-26/h7-14,20-21,25,28H,3-6,15-19H2,1-2H3,(H,31,34)
InChIKeyBJKFQUTYEJCMFV-UHFFFAOYSA-N
MW566.14 g/mol
LogP4.48
Rot. Bonds10

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

N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide (PubChem CID 66702679) has the molecular formula C28H37ClFN3O4S and a molecular weight of 566.14 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
PubChem CID66702679
Molecular FormulaC28H37ClFN3O4S
Molecular Weight566.14 g/mol
Exact Mass565.22
IUPAC NameN-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
SMILESCN(C)C(c1ccc(Cl)cc1)C1CCC(CNC(=O)COC2CCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C28H37ClFN3O4S/c1-32(2)28(22-7-9-23(29)10-8-22)21-5-3-20(4-6-21)17-31-27(34)19-37-25-15-16-33(18-25)38(35,36)26-13-11-24(30)12-14-26/h7-14,20-21,25,28H,3-6,15-19H2,1-2H3,(H,31,34)
InChIKeyBJKFQUTYEJCMFV-UHFFFAOYSA-N
XLogP4.48
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.14
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66703212
N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66703170
2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
CID 66702889
2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide
CID 66703001
2-[[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
CID 66702995
2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide
CID 66702766
N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide
CID 66703125
N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide
CID 66703515
N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 66994392
2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide
CID 66756082
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide
CID 66993402

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The IUPAC name of N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide (CID 66702679) is N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The canonical SMILES for N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide is CN(C)C(c1ccc(Cl)cc1)C1CCC(CNC(=O)COC2CCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The InChIKey is BJKFQUTYEJCMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClFN3O4S/c1-32(2)28(22-7-9-23(29)10-8-22)21-5-3-20(4-6-21)17-31-27(34)19-37-25-15-16-33(18-25)38(35,36)26-13-11-24(30)12-14-26/h7-14,20-21,25,28H,3-6,15-19H2,1-2H3,(H,31,34).
What are the key properties of N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide?
N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide has a molecular weight of 566.14 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide is sourced from PubChem (CID 66702679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).