N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(3,4-difluorophenyl)piperidin-4-yl]-N-methylacetamide

C22H24Br2F2N2O — CID 10029935

IUPACN-[1-(3,5-dibromophenyl)ethyl]-2-[4-(3,4-difluorophenyl)piperidin-4-yl]-N-methylacetamide
SMILESCC(c1cc(Br)cc(Br)c1)N(C)C(=O)CC1(c2ccc(F)c(F)c2)CCNCC1
InChIInChI=1S/C22H24Br2F2N2O/c1-14(15-9-17(23)12-18(24)10-15)28(2)21(29)13-22(5-7-27-8-6-22)16-3-4-19(25)20(26)11-16/h3-4,9-12,14,27H,5-8,13H2,1-2H3
InChIKeySXJGDTYHOHCOCK-UHFFFAOYSA-N
MW530.25 g/mol
LogP5.72
Rot. Bonds5

About N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(3,4-difluorophenyl)piperidin-4-yl]-N-methylacetamide

N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(3,4-difluorophenyl)piperidin-4-yl]-N-methylacetamide (PubChem CID 10029935) has the molecular formula C22H24Br2F2N2O and a molecular weight of 530.25 g/mol. Its IUPAC name is N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(3,4-difluorophenyl)piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(3,5-dibromophenyl)ethyl]-2-[4-(3,4-difluorophenyl)piperidin-4-yl]-N-methylacetamide
PubChem CID10029935
Molecular FormulaC22H24Br2F2N2O
Molecular Weight530.25 g/mol
Exact Mass528.02
IUPAC NameN-[1-(3,5-dibromophenyl)ethyl]-2-[4-(3,4-difluorophenyl)piperidin-4-yl]-N-methylacetamide
SMILESCC(c1cc(Br)cc(Br)c1)N(C)C(=O)CC1(c2ccc(F)c(F)c2)CCNCC1
InChIInChI=1S/C22H24Br2F2N2O/c1-14(15-9-17(23)12-18(24)10-15)28(2)21(29)13-22(5-7-27-8-6-22)16-3-4-19(25)20(26)11-16/h3-4,9-12,14,27H,5-8,13H2,1-2H3
InChIKeySXJGDTYHOHCOCK-UHFFFAOYSA-N
XLogP5.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.25
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(3,4-difluorophenyl)piperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(3,4-difluorophenyl)piperidin-4-yl]-N-methylacetamide (CID 10029935) is N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(3,4-difluorophenyl)piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(3,4-difluorophenyl)piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(3,4-difluorophenyl)piperidin-4-yl]-N-methylacetamide is CC(c1cc(Br)cc(Br)c1)N(C)C(=O)CC1(c2ccc(F)c(F)c2)CCNCC1.
What is the InChIKey of N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(3,4-difluorophenyl)piperidin-4-yl]-N-methylacetamide?
The InChIKey is SXJGDTYHOHCOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Br2F2N2O/c1-14(15-9-17(23)12-18(24)10-15)28(2)21(29)13-22(5-7-27-8-6-22)16-3-4-19(25)20(26)11-16/h3-4,9-12,14,27H,5-8,13H2,1-2H3.
What are the key properties of N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(3,4-difluorophenyl)piperidin-4-yl]-N-methylacetamide?
N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(3,4-difluorophenyl)piperidin-4-yl]-N-methylacetamide has a molecular weight of 530.25 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dibromophenyl)ethyl]-2-[4-(3,4-difluorophenyl)piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 10029935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).