N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonylpiperidine-1-carboxamide

C20H20F4N2O3S — CID 24731920

IUPACN-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)C2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3F)CC2)cc1
InChIInChI=1S/C20H20F4N2O3S/c1-13-2-5-15(6-3-13)30(28,29)16-8-10-26(11-9-16)19(27)25-18-12-14(20(22,23)24)4-7-17(18)21/h2-7,12,16H,8-11H2,1H3,(H,25,27)
InChIKeyVZNUDSXLMWSDDD-UHFFFAOYSA-N
MW444.45 g/mol
LogP4.62
Rot. Bonds3

About N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonylpiperidine-1-carboxamide

N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonylpiperidine-1-carboxamide (PubChem CID 24731920) has the molecular formula C20H20F4N2O3S and a molecular weight of 444.45 g/mol. Its IUPAC name is N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
PubChem CID24731920
Molecular FormulaC20H20F4N2O3S
Molecular Weight444.45 g/mol
Exact Mass444.11
IUPAC NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)C2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3F)CC2)cc1
InChIInChI=1S/C20H20F4N2O3S/c1-13-2-5-15(6-3-13)30(28,29)16-8-10-26(11-9-16)19(27)25-18-12-14(20(22,23)24)4-7-17(18)21/h2-7,12,16H,8-11H2,1H3,(H,25,27)
InChIKeyVZNUDSXLMWSDDD-UHFFFAOYSA-N
XLogP4.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonylpiperidine-1-carboxamide?
The IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonylpiperidine-1-carboxamide (CID 24731920) is N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonylpiperidine-1-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonylpiperidine-1-carboxamide?
The canonical SMILES for N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonylpiperidine-1-carboxamide is Cc1ccc(S(=O)(=O)C2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3F)CC2)cc1.
What is the InChIKey of N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonylpiperidine-1-carboxamide?
The InChIKey is VZNUDSXLMWSDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O3S/c1-13-2-5-15(6-3-13)30(28,29)16-8-10-26(11-9-16)19(27)25-18-12-14(20(22,23)24)4-7-17(18)21/h2-7,12,16H,8-11H2,1H3,(H,25,27).
What are the key properties of N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonylpiperidine-1-carboxamide?
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonylpiperidine-1-carboxamide has a molecular weight of 444.45 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonylpiperidine-1-carboxamide is sourced from PubChem (CID 24731920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).