4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide

C22H24BrClF2N2O2 — CID 22675382

IUPAC4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide
SMILESNC(=O)c1ccc(CCN2CCC(Cc3cc(OC(F)F)ccc3Br)CC2)cc1Cl
InChIInChI=1S/C22H24BrClF2N2O2/c23-19-4-2-17(30-22(25)26)13-16(19)11-15-6-9-28(10-7-15)8-5-14-1-3-18(21(27)29)20(24)12-14/h1-4,12-13,15,22H,5-11H2,(H2,27,29)
InChIKeyYHKDYOYJSUBASS-UHFFFAOYSA-N
MW501.80 g/mol
LogP5.30
Rot. Bonds8

About 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide

4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide (PubChem CID 22675382) has the molecular formula C22H24BrClF2N2O2 and a molecular weight of 501.80 g/mol. Its IUPAC name is 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide.

Molecular Properties

Compound Name4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide
PubChem CID22675382
Molecular FormulaC22H24BrClF2N2O2
Molecular Weight501.80 g/mol
Exact Mass500.07
IUPAC Name4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide
SMILESNC(=O)c1ccc(CCN2CCC(Cc3cc(OC(F)F)ccc3Br)CC2)cc1Cl
InChIInChI=1S/C22H24BrClF2N2O2/c23-19-4-2-17(30-22(25)26)13-16(19)11-15-6-9-28(10-7-15)8-5-14-1-3-18(21(27)29)20(24)12-14/h1-4,12-13,15,22H,5-11H2,(H2,27,29)
InChIKeyYHKDYOYJSUBASS-UHFFFAOYSA-N
XLogP5.30
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.80
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide?
The IUPAC name of 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide (CID 22675382) is 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide.
What is the SMILES notation for 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide?
The canonical SMILES for 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide is NC(=O)c1ccc(CCN2CCC(Cc3cc(OC(F)F)ccc3Br)CC2)cc1Cl.
What is the InChIKey of 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide?
The InChIKey is YHKDYOYJSUBASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClF2N2O2/c23-19-4-2-17(30-22(25)26)13-16(19)11-15-6-9-28(10-7-15)8-5-14-1-3-18(21(27)29)20(24)12-14/h1-4,12-13,15,22H,5-11H2,(H2,27,29).
What are the key properties of 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide?
4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide has a molecular weight of 501.80 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide is sourced from PubChem (CID 22675382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).