3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyridine-2-carboxamide

C23H19F6N3O5S2 — CID 90100107

IUPAC3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyridine-2-carboxamide
SMILESCC(C)S(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C23H19F6N3O5S2/c1-13(2)38(34,35)19-9-15(23(27,28)29)10-31-20(19)21(33)32-11-16-6-7-18(12-30-16)39(36,37)17-5-3-4-14(8-17)22(24,25)26/h3-10,12-13H,11H2,1-2H3,(H,32,33)
InChIKeySVLOTCOILINKHC-UHFFFAOYSA-N
MW595.54 g/mol
LogP4.46
Rot. Bonds7

About 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyridine-2-carboxamide

3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyridine-2-carboxamide (PubChem CID 90100107) has the molecular formula C23H19F6N3O5S2 and a molecular weight of 595.54 g/mol. Its IUPAC name is 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyridine-2-carboxamide
PubChem CID90100107
Molecular FormulaC23H19F6N3O5S2
Molecular Weight595.54 g/mol
Exact Mass595.07
IUPAC Name3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyridine-2-carboxamide
SMILESCC(C)S(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C23H19F6N3O5S2/c1-13(2)38(34,35)19-9-15(23(27,28)29)10-31-20(19)21(33)32-11-16-6-7-18(12-30-16)39(36,37)17-5-3-4-14(8-17)22(24,25)26/h3-10,12-13H,11H2,1-2H3,(H,32,33)
InChIKeySVLOTCOILINKHC-UHFFFAOYSA-N
XLogP4.46
TPSA123.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyridine-2-carboxamide?
The IUPAC name of 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyridine-2-carboxamide (CID 90100107) is 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyridine-2-carboxamide is CC(C)S(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyridine-2-carboxamide?
The InChIKey is SVLOTCOILINKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O5S2/c1-13(2)38(34,35)19-9-15(23(27,28)29)10-31-20(19)21(33)32-11-16-6-7-18(12-30-16)39(36,37)17-5-3-4-14(8-17)22(24,25)26/h3-10,12-13H,11H2,1-2H3,(H,32,33).
What are the key properties of 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyridine-2-carboxamide?
3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyridine-2-carboxamide has a molecular weight of 595.54 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[5-[3-(trifluoromethyl)phenyl]sulfonyl-2-pyridinyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 90100107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).