2-(3-amino-4-hydroxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C22H27F3N4O2 — CID 25124355

IUPAC2-(3-amino-4-hydroxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(O)c(N)c2)CC1
InChIInChI=1S/C22H27F3N4O2/c1-13-7-9-29(10-8-13)20-16(4-6-19(28-20)22(23,24)25)12-27-21(31)14(2)15-3-5-18(30)17(26)11-15/h3-6,11,13-14,30H,7-10,12,26H2,1-2H3,(H,27,31)
InChIKeySPIAZCNLCYHBBN-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.04
Rot. Bonds5

About 2-(3-amino-4-hydroxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-(3-amino-4-hydroxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 25124355) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-(3-amino-4-hydroxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-(3-amino-4-hydroxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID25124355
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name2-(3-amino-4-hydroxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(O)c(N)c2)CC1
InChIInChI=1S/C22H27F3N4O2/c1-13-7-9-29(10-8-13)20-16(4-6-19(28-20)22(23,24)25)12-27-21(31)14(2)15-3-5-18(30)17(26)11-15/h3-6,11,13-14,30H,7-10,12,26H2,1-2H3,(H,27,31)
InChIKeySPIAZCNLCYHBBN-UHFFFAOYSA-N
XLogP4.04
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-hydroxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-(3-amino-4-hydroxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 25124355) is 2-(3-amino-4-hydroxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-(3-amino-4-hydroxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-(3-amino-4-hydroxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(O)c(N)c2)CC1.
What is the InChIKey of 2-(3-amino-4-hydroxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is SPIAZCNLCYHBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-13-7-9-29(10-8-13)20-16(4-6-19(28-20)22(23,24)25)12-27-21(31)14(2)15-3-5-18(30)17(26)11-15/h3-6,11,13-14,30H,7-10,12,26H2,1-2H3,(H,27,31).
What are the key properties of 2-(3-amino-4-hydroxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-(3-amino-4-hydroxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 436.48 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-hydroxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 25124355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).