1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide

C23H28ClFN2O3S — CID 30380253

IUPAC1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1
InChIInChI=1S/C23H28ClFN2O3S/c1-15-7-8-16(2)19(13-15)17(3)26-23(28)18-9-11-27(12-10-18)31(29,30)14-20-21(24)5-4-6-22(20)25/h4-8,13,17-18H,9-12,14H2,1-3H3,(H,26,28)/t17-/m1/s1
InChIKeyQIQMDQULKWSTDI-QGZVFWFLSA-N
MW467.01 g/mol
LogP4.52
Rot. Bonds6

About 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide

1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 30380253) has the molecular formula C23H28ClFN2O3S and a molecular weight of 467.01 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
PubChem CID30380253
Molecular FormulaC23H28ClFN2O3S
Molecular Weight467.01 g/mol
Exact Mass466.15
IUPAC Name1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1
InChIInChI=1S/C23H28ClFN2O3S/c1-15-7-8-16(2)19(13-15)17(3)26-23(28)18-9-11-27(12-10-18)31(29,30)14-20-21(24)5-4-6-22(20)25/h4-8,13,17-18H,9-12,14H2,1-3H3,(H,26,28)/t17-/m1/s1
InChIKeyQIQMDQULKWSTDI-QGZVFWFLSA-N
XLogP4.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 99131182
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92647044
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 92642670
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 132623033
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 46778266
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 94024563
1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 92677078
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 43910264
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 28565359
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 43916436
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 92642655
1-[(2-chloro-6-fluorophenyl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 46776174

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide (CID 30380253) is 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide is Cc1ccc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is QIQMDQULKWSTDI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28ClFN2O3S/c1-15-7-8-16(2)19(13-15)17(3)26-23(28)18-9-11-27(12-10-18)31(29,30)14-20-21(24)5-4-6-22(20)25/h4-8,13,17-18H,9-12,14H2,1-3H3,(H,26,28)/t17-/m1/s1.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide?
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 467.01 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 30380253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).