N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide

C20H31FN2O3S — CID 126458956

IUPACN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide
SMILESCC1CC(C)CN(CCCNC(=O)CCS(=O)(=O)Cc2ccccc2F)C1
InChIInChI=1S/C20H31FN2O3S/c1-16-12-17(2)14-23(13-16)10-5-9-22-20(24)8-11-27(25,26)15-18-6-3-4-7-19(18)21/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,22,24)
InChIKeyHPGDQCWMNPJYEF-UHFFFAOYSA-N
MW398.54 g/mol
LogP2.61
Rot. Bonds9

About N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide (PubChem CID 126458956) has the molecular formula C20H31FN2O3S and a molecular weight of 398.54 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide
PubChem CID126458956
Molecular FormulaC20H31FN2O3S
Molecular Weight398.54 g/mol
Exact Mass398.20
IUPAC NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide
SMILESCC1CC(C)CN(CCCNC(=O)CCS(=O)(=O)Cc2ccccc2F)C1
InChIInChI=1S/C20H31FN2O3S/c1-16-12-17(2)14-23(13-16)10-5-9-22-20(24)8-11-27(25,26)15-18-6-3-4-7-19(18)21/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,22,24)
InChIKeyHPGDQCWMNPJYEF-UHFFFAOYSA-N
XLogP2.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide?
The IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide (CID 126458956) is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide.
What is the SMILES notation for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide?
The canonical SMILES for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide is CC1CC(C)CN(CCCNC(=O)CCS(=O)(=O)Cc2ccccc2F)C1.
What is the InChIKey of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide?
The InChIKey is HPGDQCWMNPJYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O3S/c1-16-12-17(2)14-23(13-16)10-5-9-22-20(24)8-11-27(25,26)15-18-6-3-4-7-19(18)21/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,22,24).
What are the key properties of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide?
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide has a molecular weight of 398.54 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 126458956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).