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

C24H29BrF2N2O2 — CID 22675397

IUPAC3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CCN2CCC(Cc3cc(OC(F)F)ccc3Br)CC2)c1
InChIInChI=1S/C24H29BrF2N2O2/c1-28(2)23(30)19-5-3-4-17(14-19)8-11-29-12-9-18(10-13-29)15-20-16-21(31-24(26)27)6-7-22(20)25/h3-7,14,16,18,24H,8-13,15H2,1-2H3
InChIKeyKMPAVHBGILXBPV-UHFFFAOYSA-N
MW495.41 g/mol
LogP5.25
Rot. Bonds8

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

3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide (PubChem CID 22675397) has the molecular formula C24H29BrF2N2O2 and a molecular weight of 495.41 g/mol. Its IUPAC name is 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide
PubChem CID22675397
Molecular FormulaC24H29BrF2N2O2
Molecular Weight495.41 g/mol
Exact Mass494.14
IUPAC Name3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CCN2CCC(Cc3cc(OC(F)F)ccc3Br)CC2)c1
InChIInChI=1S/C24H29BrF2N2O2/c1-28(2)23(30)19-5-3-4-17(14-19)8-11-29-12-9-18(10-13-29)15-20-16-21(31-24(26)27)6-7-22(20)25/h3-7,14,16,18,24H,8-13,15H2,1-2H3
InChIKeyKMPAVHBGILXBPV-UHFFFAOYSA-N
XLogP5.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide (CID 22675397) is 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(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]-N,N-dimethylbenzamide?
The InChIKey is KMPAVHBGILXBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrF2N2O2/c1-28(2)23(30)19-5-3-4-17(14-19)8-11-29-12-9-18(10-13-29)15-20-16-21(31-24(26)27)6-7-22(20)25/h3-7,14,16,18,24H,8-13,15H2,1-2H3.
What are the key properties of 3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide?
3-[2-[4-[[2-bromo-5-(difluoromethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-N,N-dimethylbenzamide has a molecular weight of 495.41 g/mol, XLogP of 5.25, 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]-N,N-dimethylbenzamide is sourced from PubChem (CID 22675397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).