3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide

C24H28BrClF2N2O2 — CID 22675396

IUPAC3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(Cl)cc(CCN2CCC(Cc3cc(OC(F)F)ccc3Br)CC2)c1
InChIInChI=1S/C24H28BrClF2N2O2/c1-29(2)23(31)19-12-17(13-20(26)14-19)7-10-30-8-5-16(6-9-30)11-18-15-21(32-24(27)28)3-4-22(18)25/h3-4,12-16,24H,5-11H2,1-2H3
InChIKeyVHPBZUWFRUNPLC-UHFFFAOYSA-N
MW529.85 g/mol
LogP5.90
Rot. Bonds8

About 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide

3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide (PubChem CID 22675396) has the molecular formula C24H28BrClF2N2O2 and a molecular weight of 529.85 g/mol. Its IUPAC name is 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide
PubChem CID22675396
Molecular FormulaC24H28BrClF2N2O2
Molecular Weight529.85 g/mol
Exact Mass528.10
IUPAC Name3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(Cl)cc(CCN2CCC(Cc3cc(OC(F)F)ccc3Br)CC2)c1
InChIInChI=1S/C24H28BrClF2N2O2/c1-29(2)23(31)19-12-17(13-20(26)14-19)7-10-30-8-5-16(6-9-30)11-18-15-21(32-24(27)28)3-4-22(18)25/h3-4,12-16,24H,5-11H2,1-2H3
InChIKeyVHPBZUWFRUNPLC-UHFFFAOYSA-N
XLogP5.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.85
LogP ≤ 55.90
H-Bond Donors ≤ 50
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-chloro-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide (CID 22675396) is 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide is CN(C)C(=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-chloro-N,N-dimethylbenzamide?
The InChIKey is VHPBZUWFRUNPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClF2N2O2/c1-29(2)23(31)19-12-17(13-20(26)14-19)7-10-30-8-5-16(6-9-30)11-18-15-21(32-24(27)28)3-4-22(18)25/h3-4,12-16,24H,5-11H2,1-2H3.
What are the key properties of 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide?
3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-5-chloro-N,N-dimethylbenzamide has a molecular weight of 529.85 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 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-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 22675396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).