3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide

C22H24BrClF2N2O2 — CID 22675326

IUPAC3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide
SMILESNC(=O)c1cc(Cl)cc(CCN2CCC(Cc3cc(OC(F)F)ccc3Br)CC2)c1
InChIInChI=1S/C22H24BrClF2N2O2/c23-20-2-1-19(30-22(25)26)13-16(20)9-14-3-6-28(7-4-14)8-5-15-10-17(21(27)29)12-18(24)11-15/h1-2,10-14,22H,3-9H2,(H2,27,29)
InChIKeyPWCUJHPTTARXQI-UHFFFAOYSA-N
MW501.80 g/mol
LogP5.30
Rot. Bonds8

About 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide

3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide (PubChem CID 22675326) has the molecular formula C22H24BrClF2N2O2 and a molecular weight of 501.80 g/mol. Its IUPAC name is 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide.

Molecular Properties

Compound Name3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide
PubChem CID22675326
Molecular FormulaC22H24BrClF2N2O2
Molecular Weight501.80 g/mol
Exact Mass500.07
IUPAC Name3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide
SMILESNC(=O)c1cc(Cl)cc(CCN2CCC(Cc3cc(OC(F)F)ccc3Br)CC2)c1
InChIInChI=1S/C22H24BrClF2N2O2/c23-20-2-1-19(30-22(25)26)13-16(20)9-14-3-6-28(7-4-14)8-5-15-10-17(21(27)29)12-18(24)11-15/h1-2,10-14,22H,3-9H2,(H2,27,29)
InChIKeyPWCUJHPTTARXQI-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 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide?
The IUPAC name of 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide (CID 22675326) is 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide.
What is the SMILES notation for 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide?
The canonical SMILES for 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide is NC(=O)c1cc(Cl)cc(CCN2CCC(Cc3cc(OC(F)F)ccc3Br)CC2)c1.
What is the InChIKey of 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide?
The InChIKey is PWCUJHPTTARXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClF2N2O2/c23-20-2-1-19(30-22(25)26)13-16(20)9-14-3-6-28(7-4-14)8-5-15-10-17(21(27)29)12-18(24)11-15/h1-2,10-14,22H,3-9H2,(H2,27,29).
What are the key properties of 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide?
3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-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 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chlorobenzamide is sourced from PubChem (CID 22675326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).