N-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)imidazole-4-carboxamide

C20H27FN4O3S — CID 53181701

IUPACN-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)imidazole-4-carboxamide
SMILESCc1nc(C(=O)NCCc2ccc(F)cc2)c(C)n1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C20H27FN4O3S/c1-14-19(20(26)22-11-8-16-4-6-17(21)7-5-16)23-15(2)25(14)18-9-12-24(13-10-18)29(3,27)28/h4-7,18H,8-13H2,1-3H3,(H,22,26)
InChIKeyHXMQASKZKXNGCK-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.21
Rot. Bonds6

About N-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)imidazole-4-carboxamide

N-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)imidazole-4-carboxamide (PubChem CID 53181701) has the molecular formula C20H27FN4O3S and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)imidazole-4-carboxamide
PubChem CID53181701
Molecular FormulaC20H27FN4O3S
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)imidazole-4-carboxamide
SMILESCc1nc(C(=O)NCCc2ccc(F)cc2)c(C)n1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C20H27FN4O3S/c1-14-19(20(26)22-11-8-16-4-6-17(21)7-5-16)23-15(2)25(14)18-9-12-24(13-10-18)29(3,27)28/h4-7,18H,8-13H2,1-3H3,(H,22,26)
InChIKeyHXMQASKZKXNGCK-UHFFFAOYSA-N
XLogP2.21
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)imidazole-4-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)imidazole-4-carboxamide (CID 53181701) is N-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)imidazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)imidazole-4-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)imidazole-4-carboxamide is Cc1nc(C(=O)NCCc2ccc(F)cc2)c(C)n1C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)imidazole-4-carboxamide?
The InChIKey is HXMQASKZKXNGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3S/c1-14-19(20(26)22-11-8-16-4-6-17(21)7-5-16)23-15(2)25(14)18-9-12-24(13-10-18)29(3,27)28/h4-7,18H,8-13H2,1-3H3,(H,22,26).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)imidazole-4-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)imidazole-4-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)imidazole-4-carboxamide is sourced from PubChem (CID 53181701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).