4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid

C16H24FN3O5S — CID 155870942

IUPAC4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid
SMILESCN(C)C(=O)C1(Nc2cccc(F)c2)CCN(S(C)(=O)=O)CC1.O=CO
InChIInChI=1S/C15H22FN3O3S.CH2O2/c1-18(2)14(20)15(17-13-6-4-5-12(16)11-13)7-9-19(10-8-15)23(3,21)22;2-1-3/h4-6,11,17H,7-10H2,1-3H3;1H,(H,2,3)
InChIKeyUCSAPSOEMNLJGS-UHFFFAOYSA-N
MW389.45 g/mol
LogP0.82
Rot. Bonds4

About 4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid

4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid (PubChem CID 155870942) has the molecular formula C16H24FN3O5S and a molecular weight of 389.45 g/mol. Its IUPAC name is 4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid.

Molecular Properties

Compound Name4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid
PubChem CID155870942
Molecular FormulaC16H24FN3O5S
Molecular Weight389.45 g/mol
Exact Mass389.14
IUPAC Name4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid
SMILESCN(C)C(=O)C1(Nc2cccc(F)c2)CCN(S(C)(=O)=O)CC1.O=CO
InChIInChI=1S/C15H22FN3O3S.CH2O2/c1-18(2)14(20)15(17-13-6-4-5-12(16)11-13)7-9-19(10-8-15)23(3,21)22;2-1-3/h4-6,11,17H,7-10H2,1-3H3;1H,(H,2,3)
InChIKeyUCSAPSOEMNLJGS-UHFFFAOYSA-N
XLogP0.82
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid?
The IUPAC name of 4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid (CID 155870942) is 4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid.
What is the SMILES notation for 4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid?
The canonical SMILES for 4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid is CN(C)C(=O)C1(Nc2cccc(F)c2)CCN(S(C)(=O)=O)CC1.O=CO.
What is the InChIKey of 4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid?
The InChIKey is UCSAPSOEMNLJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O3S.CH2O2/c1-18(2)14(20)15(17-13-6-4-5-12(16)11-13)7-9-19(10-8-15)23(3,21)22;2-1-3/h4-6,11,17H,7-10H2,1-3H3;1H,(H,2,3).
What are the key properties of 4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid?
4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid has a molecular weight of 389.45 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroanilino)-N,N-dimethyl-1-methylsulfonylpiperidine-4-carboxamide;formic acid is sourced from PubChem (CID 155870942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).