2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C25H32F4N4O3S — CID 58873256

IUPAC2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(=O)(=O)C(C)C)c(F)c2)CC1
InChIInChI=1S/C25H32F4N4O3S/c1-15(2)37(35,36)32-21-7-5-18(13-20(21)26)17(4)24(34)30-14-19-6-8-22(25(27,28)29)31-23(19)33-11-9-16(3)10-12-33/h5-8,13,15-17,32H,9-12,14H2,1-4H3,(H,30,34)
InChIKeyWLYDXVDUFWPNIO-UHFFFAOYSA-N
MW544.62 g/mol
LogP5.05
Rot. Bonds8

About 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 58873256) has the molecular formula C25H32F4N4O3S and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID58873256
Molecular FormulaC25H32F4N4O3S
Molecular Weight544.62 g/mol
Exact Mass544.21
IUPAC Name2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(=O)(=O)C(C)C)c(F)c2)CC1
InChIInChI=1S/C25H32F4N4O3S/c1-15(2)37(35,36)32-21-7-5-18(13-20(21)26)17(4)24(34)30-14-19-6-8-22(25(27,28)29)31-23(19)33-11-9-16(3)10-12-33/h5-8,13,15-17,32H,9-12,14H2,1-4H3,(H,30,34)
InChIKeyWLYDXVDUFWPNIO-UHFFFAOYSA-N
XLogP5.05
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 58873256) is 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(=O)(=O)C(C)C)c(F)c2)CC1.
What is the InChIKey of 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is WLYDXVDUFWPNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F4N4O3S/c1-15(2)37(35,36)32-21-7-5-18(13-20(21)26)17(4)24(34)30-14-19-6-8-22(25(27,28)29)31-23(19)33-11-9-16(3)10-12-33/h5-8,13,15-17,32H,9-12,14H2,1-4H3,(H,30,34).
What are the key properties of 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 544.62 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 58873256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).