3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide

C21H21BrClF3N2O — CID 87626341

IUPAC3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(C2CNCCC2N(C)C(=O)c2cc(Br)cc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C21H21BrClF3N2O/c1-12-7-13(3-4-18(12)23)17-11-27-6-5-19(17)28(2)20(29)14-8-15(21(24,25)26)10-16(22)9-14/h3-4,7-10,17,19,27H,5-6,11H2,1-2H3
InChIKeyBDRLEKOLFSBGKT-UHFFFAOYSA-N
MW489.76 g/mol
LogP5.65
Rot. Bonds3

About 3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide

3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 87626341) has the molecular formula C21H21BrClF3N2O and a molecular weight of 489.76 g/mol. Its IUPAC name is 3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID87626341
Molecular FormulaC21H21BrClF3N2O
Molecular Weight489.76 g/mol
Exact Mass488.05
IUPAC Name3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(C2CNCCC2N(C)C(=O)c2cc(Br)cc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C21H21BrClF3N2O/c1-12-7-13(3-4-18(12)23)17-11-27-6-5-19(17)28(2)20(29)14-8-15(21(24,25)26)10-16(22)9-14/h3-4,7-10,17,19,27H,5-6,11H2,1-2H3
InChIKeyBDRLEKOLFSBGKT-UHFFFAOYSA-N
XLogP5.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.76
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-methyl-SSR504734
CID 11704260
N-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide
CID 46852465
1-(4-chlorobenzoyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 16292925
N-[(E)-(R)-1-(4-Chloro-benzyl)-3-(2-piperidin-1-yl-ethylcarbamoyl)-allyl]-N-methyl-3,5-bis-trifluoromethyl-benzamide
CID 44402934
N-[2-(4-Chloro-phenyl)-2-(4,4-difluoro-piperidin-1-yl)-ethyl]-2,3-dimethyl-benzamide
CID 73671883
2-chloro-N-[3-oxo-1-phenyl-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]benzamide
CID 24684589
1-[1-[3,5-Bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylurea
CID 17878005
N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide
CID 21220195
1-(4-bromobenzoyl)-N-(2,4-dichlorobenzyl)-4-piperidinecarboxamide
CID 1004020
N-[(R)-2-(o-chlorophenyl)-2-(dimethylamino)ethyl]m-(trifluoromethyl)benzamide
CID 30826610
N-[(2-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
CID 50804502
N-[(4-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
CID 50804522

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide (CID 87626341) is 3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide is Cc1cc(C2CNCCC2N(C)C(=O)c2cc(Br)cc(C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of 3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is BDRLEKOLFSBGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClF3N2O/c1-12-7-13(3-4-18(12)23)17-11-27-6-5-19(17)28(2)20(29)14-8-15(21(24,25)26)10-16(22)9-14/h3-4,7-10,17,19,27H,5-6,11H2,1-2H3.
What are the key properties of 3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide?
3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 489.76 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(4-chloro-3-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 87626341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).