2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide

C26H21F3N2O3S2 — CID 46917585

IUPAC2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide
SMILESO=C(Cc1ccc2ccccc2c1)Nc1cccnc1SCCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N2O3S2/c27-26(28,29)21-7-3-8-22(17-21)36(33,34)14-13-35-25-23(9-4-12-30-25)31-24(32)16-18-10-11-19-5-1-2-6-20(19)15-18/h1-12,15,17H,13-14,16H2,(H,31,32)
InChIKeyMUIIMERXHWDQBT-UHFFFAOYSA-N
MW530.59 g/mol
LogP6.00
Rot. Bonds8

About 2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide

2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide (PubChem CID 46917585) has the molecular formula C26H21F3N2O3S2 and a molecular weight of 530.59 g/mol. Its IUPAC name is 2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide
PubChem CID46917585
Molecular FormulaC26H21F3N2O3S2
Molecular Weight530.59 g/mol
Exact Mass530.09
IUPAC Name2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide
SMILESO=C(Cc1ccc2ccccc2c1)Nc1cccnc1SCCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N2O3S2/c27-26(28,29)21-7-3-8-22(17-21)36(33,34)14-13-35-25-23(9-4-12-30-25)31-24(32)16-18-10-11-19-5-1-2-6-20(19)15-18/h1-12,15,17H,13-14,16H2,(H,31,32)
InChIKeyMUIIMERXHWDQBT-UHFFFAOYSA-N
XLogP6.00
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide?
The IUPAC name of 2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide (CID 46917585) is 2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide is O=C(Cc1ccc2ccccc2c1)Nc1cccnc1SCCS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide?
The InChIKey is MUIIMERXHWDQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3S2/c27-26(28,29)21-7-3-8-22(17-21)36(33,34)14-13-35-25-23(9-4-12-30-25)31-24(32)16-18-10-11-19-5-1-2-6-20(19)15-18/h1-12,15,17H,13-14,16H2,(H,31,32).
What are the key properties of 2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide?
2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide has a molecular weight of 530.59 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 46917585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).