2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C22H28F3N3O3 — CID 86679945

IUPAC2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(CN)c(OC)c1
InChIInChI=1S/C22H28F3N3O3/c1-4-5-10-31-21-17(8-9-19(28-21)22(23,24)25)13-27-20(29)14(2)15-6-7-16(12-26)18(11-15)30-3/h6-9,11,14H,4-5,10,12-13,26H2,1-3H3,(H,27,29)
InChIKeyFUKOTSLJYIOAFC-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.17
Rot. Bonds10

About 2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 86679945) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID86679945
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Name2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(CN)c(OC)c1
InChIInChI=1S/C22H28F3N3O3/c1-4-5-10-31-21-17(8-9-19(28-21)22(23,24)25)13-27-20(29)14(2)15-6-7-16(12-26)18(11-15)30-3/h6-9,11,14H,4-5,10,12-13,26H2,1-3H3,(H,27,29)
InChIKeyFUKOTSLJYIOAFC-UHFFFAOYSA-N
XLogP4.17
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 86679945) is 2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(CN)c(OC)c1.
What is the InChIKey of 2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is FUKOTSLJYIOAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-4-5-10-31-21-17(8-9-19(28-21)22(23,24)25)13-27-20(29)14(2)15-6-7-16(12-26)18(11-15)30-3/h6-9,11,14H,4-5,10,12-13,26H2,1-3H3,(H,27,29).
What are the key properties of 2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 439.48 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 86679945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).