N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide

C20H21BrClFN2O — CID 100684851

IUPACN-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCc1cc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)ccc1Br
InChIInChI=1S/C20H21BrClFN2O/c1-13-10-17(4-5-18(13)21)24-20(26)14-6-8-25(9-7-14)12-15-2-3-16(22)11-19(15)23/h2-5,10-11,14H,6-9,12H2,1H3,(H,24,26)
InChIKeyCEXQOYYTGVVRQD-UHFFFAOYSA-N
MW439.76 g/mol
LogP5.40
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide

N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 100684851) has the molecular formula C20H21BrClFN2O and a molecular weight of 439.76 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID100684851
Molecular FormulaC20H21BrClFN2O
Molecular Weight439.76 g/mol
Exact Mass438.05
IUPAC NameN-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCc1cc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)ccc1Br
InChIInChI=1S/C20H21BrClFN2O/c1-13-10-17(4-5-18(13)21)24-20(26)14-6-8-25(9-7-14)12-15-2-3-16(22)11-19(15)23/h2-5,10-11,14H,6-9,12H2,1H3,(H,24,26)
InChIKeyCEXQOYYTGVVRQD-UHFFFAOYSA-N
XLogP5.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.76
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-3-chlorophenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 100685849
1-[(4-chloro-2-fluorophenyl)methyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 100684708
1-[(4-chloro-2-fluorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 99826811
N-(3-chloro-4-fluorophenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43923094
1-[(4-chloro-2-fluorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 100683953
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 100686065
N-(4-acetamidophenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43924255
1-[(4-chloro-2-fluorophenyl)methyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 100689176
N-(4-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43921571
1-[(4-chloro-2-fluorophenyl)methyl]-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-4-carboxamide
CID 100684880
N-(4-bromo-3-methylphenyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43922053
1-[(4-chloro-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 100684049

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide (CID 100684851) is N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide is Cc1cc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is CEXQOYYTGVVRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClFN2O/c1-13-10-17(4-5-18(13)21)24-20(26)14-6-8-25(9-7-14)12-15-2-3-16(22)11-19(15)23/h2-5,10-11,14H,6-9,12H2,1H3,(H,24,26).
What are the key properties of N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide?
N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 439.76 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 100684851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).