2-(2,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C22H24F5N3O — CID 164623187

IUPAC2-(2,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H24F5N3O/c1-13-7-9-30(10-8-13)20-15(3-6-19(29-20)22(25,26)27)12-28-21(31)14(2)17-11-16(23)4-5-18(17)24/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,28,31)
InChIKeyJBVULONSXXIKCA-UHFFFAOYSA-N
MW441.44 g/mol
LogP5.03
Rot. Bonds5

About 2-(2,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-(2,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 164623187) has the molecular formula C22H24F5N3O and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID164623187
Molecular FormulaC22H24F5N3O
Molecular Weight441.44 g/mol
Exact Mass441.18
IUPAC Name2-(2,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H24F5N3O/c1-13-7-9-30(10-8-13)20-15(3-6-19(29-20)22(25,26)27)12-28-21(31)14(2)17-11-16(23)4-5-18(17)24/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,28,31)
InChIKeyJBVULONSXXIKCA-UHFFFAOYSA-N
XLogP5.03
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-(2,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 164623187) is 2-(2,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-(2,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-(2,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2cc(F)ccc2F)CC1.
What is the InChIKey of 2-(2,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is JBVULONSXXIKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5N3O/c1-13-7-9-30(10-8-13)20-15(3-6-19(29-20)22(25,26)27)12-28-21(31)14(2)17-11-16(23)4-5-18(17)24/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,28,31).
What are the key properties of 2-(2,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-(2,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 441.44 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 164623187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).