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

C22H25F5N4O3S — CID 58873556

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H25F5N4O3S/c1-13(14-3-5-18(17(24)11-14)30-35(2,33)34)21(32)28-12-15-4-6-19(22(25,26)27)29-20(15)31-9-7-16(23)8-10-31/h3-6,11,13,16,30H,7-10,12H2,1-2H3,(H,28,32)
InChIKeyGTZMAKRJIKZWAH-UHFFFAOYSA-N
MW520.52 g/mol
LogP3.97
Rot. Bonds7

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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 58873556) has the molecular formula C22H25F5N4O3S and a molecular weight of 520.52 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID58873556
Molecular FormulaC22H25F5N4O3S
Molecular Weight520.52 g/mol
Exact Mass520.16
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H25F5N4O3S/c1-13(14-3-5-18(17(24)11-14)30-35(2,33)34)21(32)28-12-15-4-6-19(22(25,26)27)29-20(15)31-9-7-16(23)8-10-31/h3-6,11,13,16,30H,7-10,12H2,1-2H3,(H,28,32)
InChIKeyGTZMAKRJIKZWAH-UHFFFAOYSA-N
XLogP3.97
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 53.97
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-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 58873556) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is GTZMAKRJIKZWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5N4O3S/c1-13(14-3-5-18(17(24)11-14)30-35(2,33)34)21(32)28-12-15-4-6-19(22(25,26)27)29-20(15)31-9-7-16(23)8-10-31/h3-6,11,13,16,30H,7-10,12H2,1-2H3,(H,28,32).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 520.52 g/mol, XLogP of 3.97, 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-(4-fluoropiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 58873556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).