4,4,4-trifluoro-N-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]butanamide

C17H14F6N2O3S — CID 90100416

IUPAC4,4,4-trifluoro-N-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]butanamide
SMILESO=C(CCC(F)(F)F)NCc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C17H14F6N2O3S/c18-16(19,20)6-4-15(26)25-10-12-9-14(5-7-24-12)29(27,28)13-3-1-2-11(8-13)17(21,22)23/h1-3,5,7-9H,4,6,10H2,(H,25,26)
InChIKeyGJMONFQSNCUTHH-UHFFFAOYSA-N
MW440.37 g/mol
LogP3.89
Rot. Bonds6

About 4,4,4-trifluoro-N-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]butanamide

4,4,4-trifluoro-N-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]butanamide (PubChem CID 90100416) has the molecular formula C17H14F6N2O3S and a molecular weight of 440.37 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]butanamide
PubChem CID90100416
Molecular FormulaC17H14F6N2O3S
Molecular Weight440.37 g/mol
Exact Mass440.06
IUPAC Name4,4,4-trifluoro-N-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]butanamide
SMILESO=C(CCC(F)(F)F)NCc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C17H14F6N2O3S/c18-16(19,20)6-4-15(26)25-10-12-9-14(5-7-24-12)29(27,28)13-3-1-2-11(8-13)17(21,22)23/h1-3,5,7-9H,4,6,10H2,(H,25,26)
InChIKeyGJMONFQSNCUTHH-UHFFFAOYSA-N
XLogP3.89
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]butanamide (CID 90100416) is 4,4,4-trifluoro-N-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]butanamide is O=C(CCC(F)(F)F)NCc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of 4,4,4-trifluoro-N-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]butanamide?
The InChIKey is GJMONFQSNCUTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O3S/c18-16(19,20)6-4-15(26)25-10-12-9-14(5-7-24-12)29(27,28)13-3-1-2-11(8-13)17(21,22)23/h1-3,5,7-9H,4,6,10H2,(H,25,26).
What are the key properties of 4,4,4-trifluoro-N-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]butanamide?
4,4,4-trifluoro-N-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]butanamide has a molecular weight of 440.37 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]butanamide is sourced from PubChem (CID 90100416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).