N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide

C27H35BrFN3O4S — CID 46108778

IUPACN-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide
SMILESCCCN(CC(=O)N(Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc(Br)cc2)CC1)S(=O)(=O)CCC
InChIInChI=1S/C27H35BrFN3O4S/c1-3-15-31(37(35,36)18-4-2)20-26(33)32(19-21-5-11-24(29)12-6-21)25-13-16-30(17-14-25)27(34)22-7-9-23(28)10-8-22/h5-12,25H,3-4,13-20H2,1-2H3
InChIKeyCEFKRTMLDVBRMY-UHFFFAOYSA-N
MW596.56 g/mol
LogP4.67
Rot. Bonds11

About N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide

N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide (PubChem CID 46108778) has the molecular formula C27H35BrFN3O4S and a molecular weight of 596.56 g/mol. Its IUPAC name is N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide.

Molecular Properties

Compound NameN-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide
PubChem CID46108778
Molecular FormulaC27H35BrFN3O4S
Molecular Weight596.56 g/mol
Exact Mass595.15
IUPAC NameN-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide
SMILESCCCN(CC(=O)N(Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc(Br)cc2)CC1)S(=O)(=O)CCC
InChIInChI=1S/C27H35BrFN3O4S/c1-3-15-31(37(35,36)18-4-2)20-26(33)32(19-21-5-11-24(29)12-6-21)25-13-16-30(17-14-25)27(34)22-7-9-23(28)10-8-22/h5-12,25H,3-4,13-20H2,1-2H3
InChIKeyCEFKRTMLDVBRMY-UHFFFAOYSA-N
XLogP4.67
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.56
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide?
The IUPAC name of N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide (CID 46108778) is N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide.
What is the SMILES notation for N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide?
The canonical SMILES for N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide is CCCN(CC(=O)N(Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc(Br)cc2)CC1)S(=O)(=O)CCC.
What is the InChIKey of N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide?
The InChIKey is CEFKRTMLDVBRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrFN3O4S/c1-3-15-31(37(35,36)18-4-2)20-26(33)32(19-21-5-11-24(29)12-6-21)25-13-16-30(17-14-25)27(34)22-7-9-23(28)10-8-22/h5-12,25H,3-4,13-20H2,1-2H3.
What are the key properties of N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide?
N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide has a molecular weight of 596.56 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide is sourced from PubChem (CID 46108778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).