N-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide

C20H21F3N2O3 — CID 159177897

IUPACN-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(C(=O)CCCOc2ccc(C(F)(F)F)cc2C)ccn1
InChIInChI=1S/C20H21F3N2O3/c1-3-19(27)25-18-12-14(8-9-24-18)16(26)5-4-10-28-17-7-6-15(11-13(17)2)20(21,22)23/h6-9,11-12H,3-5,10H2,1-2H3,(H,24,25,27)
InChIKeyKMNAGPGHXGGLJE-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.80
Rot. Bonds8

About N-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide

N-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide (PubChem CID 159177897) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide
PubChem CID159177897
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC NameN-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(C(=O)CCCOc2ccc(C(F)(F)F)cc2C)ccn1
InChIInChI=1S/C20H21F3N2O3/c1-3-19(27)25-18-12-14(8-9-24-18)16(26)5-4-10-28-17-7-6-15(11-13(17)2)20(21,22)23/h6-9,11-12H,3-5,10H2,1-2H3,(H,24,25,27)
InChIKeyKMNAGPGHXGGLJE-UHFFFAOYSA-N
XLogP4.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide?
The IUPAC name of N-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide (CID 159177897) is N-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide.
What is the SMILES notation for N-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide?
The canonical SMILES for N-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide is CCC(=O)Nc1cc(C(=O)CCCOc2ccc(C(F)(F)F)cc2C)ccn1.
What is the InChIKey of N-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide?
The InChIKey is KMNAGPGHXGGLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-3-19(27)25-18-12-14(8-9-24-18)16(26)5-4-10-28-17-7-6-15(11-13(17)2)20(21,22)23/h6-9,11-12H,3-5,10H2,1-2H3,(H,24,25,27).
What are the key properties of N-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide?
N-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide has a molecular weight of 394.39 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 159177897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).