N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide

C21H26FN3O3S — CID 126474933

IUPACN-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
SMILESCc1cccnc1C(c1ccc(F)cc1)N(C)C(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H26FN3O3S/c1-15-5-4-12-23-19(15)20(16-6-8-18(22)9-7-16)24(2)21(26)17-10-13-25(14-11-17)29(3,27)28/h4-9,12,17,20H,10-11,13-14H2,1-3H3
InChIKeyMHXGSAICVMIUJE-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.75
Rot. Bonds5

About N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide

N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 126474933) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID126474933
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC NameN-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
SMILESCc1cccnc1C(c1ccc(F)cc1)N(C)C(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H26FN3O3S/c1-15-5-4-12-23-19(15)20(16-6-8-18(22)9-7-16)24(2)21(26)17-10-13-25(14-11-17)29(3,27)28/h4-9,12,17,20H,10-11,13-14H2,1-3H3
InChIKeyMHXGSAICVMIUJE-UHFFFAOYSA-N
XLogP2.75
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide (CID 126474933) is N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide is Cc1cccnc1C(c1ccc(F)cc1)N(C)C(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is MHXGSAICVMIUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-15-5-4-12-23-19(15)20(16-6-8-18(22)9-7-16)24(2)21(26)17-10-13-25(14-11-17)29(3,27)28/h4-9,12,17,20H,10-11,13-14H2,1-3H3.
What are the key properties of N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide?
N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 419.52 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 126474933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).