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

C23H28F4N4O3S — CID 58873760

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC1CCCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)C1
InChIInChI=1S/C23H28F4N4O3S/c1-14-5-4-10-31(13-14)21-17(7-9-20(29-21)23(25,26)27)12-28-22(32)15(2)16-6-8-19(18(24)11-16)30-35(3,33)34/h6-9,11,14-15,30H,4-5,10,12-13H2,1-3H3,(H,28,32)
InChIKeyVROKCAQDHDZXMA-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.27
Rot. Bonds7

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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 58873760) has the molecular formula C23H28F4N4O3S and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID58873760
Molecular FormulaC23H28F4N4O3S
Molecular Weight516.56 g/mol
Exact Mass516.18
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC1CCCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)C1
InChIInChI=1S/C23H28F4N4O3S/c1-14-5-4-10-31(13-14)21-17(7-9-20(29-21)23(25,26)27)12-28-22(32)15(2)16-6-8-19(18(24)11-16)30-35(3,33)34/h6-9,11,14-15,30H,4-5,10,12-13H2,1-3H3,(H,28,32)
InChIKeyVROKCAQDHDZXMA-UHFFFAOYSA-N
XLogP4.27
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.27
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-(methanesulfonamido)phenyl]-N-[[2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 58873760) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC1CCCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)C1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is VROKCAQDHDZXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4N4O3S/c1-14-5-4-10-31(13-14)21-17(7-9-20(29-21)23(25,26)27)12-28-22(32)15(2)16-6-8-19(18(24)11-16)30-35(3,33)34/h6-9,11,14-15,30H,4-5,10,12-13H2,1-3H3,(H,28,32).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 516.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 58873760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).