2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]propanamide

C22H17F6N3O4S — CID 88932771

IUPAC2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(Oc2ccc(C(F)(F)F)nc2)nc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F6N3O4S/c1-20(2,36(33,34)16-5-3-4-13(10-16)21(23,24)25)19(32)31-14-6-9-18(30-11-14)35-15-7-8-17(29-12-15)22(26,27)28/h3-12H,1-2H3,(H,31,32)
InChIKeyBJJKNTOPXZFPNP-UHFFFAOYSA-N
MW533.45 g/mol
LogP5.50
Rot. Bonds6

About 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]propanamide

2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]propanamide (PubChem CID 88932771) has the molecular formula C22H17F6N3O4S and a molecular weight of 533.45 g/mol. Its IUPAC name is 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]propanamide
PubChem CID88932771
Molecular FormulaC22H17F6N3O4S
Molecular Weight533.45 g/mol
Exact Mass533.08
IUPAC Name2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(Oc2ccc(C(F)(F)F)nc2)nc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F6N3O4S/c1-20(2,36(33,34)16-5-3-4-13(10-16)21(23,24)25)19(32)31-14-6-9-18(30-11-14)35-15-7-8-17(29-12-15)22(26,27)28/h3-12H,1-2H3,(H,31,32)
InChIKeyBJJKNTOPXZFPNP-UHFFFAOYSA-N
XLogP5.50
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]propanamide?
The IUPAC name of 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]propanamide (CID 88932771) is 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]propanamide.
What is the SMILES notation for 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]propanamide?
The canonical SMILES for 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]propanamide is CC(C)(C(=O)Nc1ccc(Oc2ccc(C(F)(F)F)nc2)nc1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]propanamide?
The InChIKey is BJJKNTOPXZFPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N3O4S/c1-20(2,36(33,34)16-5-3-4-13(10-16)21(23,24)25)19(32)31-14-6-9-18(30-11-14)35-15-7-8-17(29-12-15)22(26,27)28/h3-12H,1-2H3,(H,31,32).
What are the key properties of 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]propanamide?
2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]propanamide has a molecular weight of 533.45 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]propanamide is sourced from PubChem (CID 88932771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).