2-[4-[methylsulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide

C23H19F6N3O3S — CID 87725624

IUPAC2-[4-[methylsulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCS(=O)(=O)N(Cc1ccccc1C(F)(F)F)c1ccc(C(C(N)=O)c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C23H19F6N3O3S/c1-36(34,35)32(13-16-4-2-3-5-18(16)22(24,25)26)17-9-6-14(7-10-17)20(21(30)33)15-8-11-19(31-12-15)23(27,28)29/h2-12,20H,13H2,1H3,(H2,30,33)
InChIKeyJAVLEBDVIHOMFR-UHFFFAOYSA-N
MW531.48 g/mol
LogP4.70
Rot. Bonds7

About 2-[4-[methylsulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide

2-[4-[methylsulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 87725624) has the molecular formula C23H19F6N3O3S and a molecular weight of 531.48 g/mol. Its IUPAC name is 2-[4-[methylsulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-[methylsulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID87725624
Molecular FormulaC23H19F6N3O3S
Molecular Weight531.48 g/mol
Exact Mass531.11
IUPAC Name2-[4-[methylsulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCS(=O)(=O)N(Cc1ccccc1C(F)(F)F)c1ccc(C(C(N)=O)c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C23H19F6N3O3S/c1-36(34,35)32(13-16-4-2-3-5-18(16)22(24,25)26)17-9-6-14(7-10-17)20(21(30)33)15-8-11-19(31-12-15)23(27,28)29/h2-12,20H,13H2,1H3,(H2,30,33)
InChIKeyJAVLEBDVIHOMFR-UHFFFAOYSA-N
XLogP4.70
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[methylsulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[4-[methylsulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 87725624) is 2-[4-[methylsulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-[methylsulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[4-[methylsulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide is CS(=O)(=O)N(Cc1ccccc1C(F)(F)F)c1ccc(C(C(N)=O)c2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of 2-[4-[methylsulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is JAVLEBDVIHOMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O3S/c1-36(34,35)32(13-16-4-2-3-5-18(16)22(24,25)26)17-9-6-14(7-10-17)20(21(30)33)15-8-11-19(31-12-15)23(27,28)29/h2-12,20H,13H2,1H3,(H2,30,33).
What are the key properties of 2-[4-[methylsulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[4-[methylsulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 531.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methylsulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 87725624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).