N-[[4-[methyl(5-methylhexyl)amino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide

C23H36F3N3O2 — CID 160517239

IUPACN-[[4-[methyl(5-methylhexyl)amino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCC(=O)N(CC1(N(C)CCCCC(C)C)CCOCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H36F3N3O2/c1-5-21(30)29(20-11-8-10-19(27-20)23(24,25)26)17-22(12-15-31-16-13-22)28(4)14-7-6-9-18(2)3/h8,10-11,18H,5-7,9,12-17H2,1-4H3
InChIKeyQTUSVFBEYCVJIS-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.15
Rot. Bonds10

About N-[[4-[methyl(5-methylhexyl)amino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide

N-[[4-[methyl(5-methylhexyl)amino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 160517239) has the molecular formula C23H36F3N3O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[[4-[methyl(5-methylhexyl)amino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[[4-[methyl(5-methylhexyl)amino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID160517239
Molecular FormulaC23H36F3N3O2
Molecular Weight443.55 g/mol
Exact Mass443.28
IUPAC NameN-[[4-[methyl(5-methylhexyl)amino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCC(=O)N(CC1(N(C)CCCCC(C)C)CCOCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H36F3N3O2/c1-5-21(30)29(20-11-8-10-19(27-20)23(24,25)26)17-22(12-15-31-16-13-22)28(4)14-7-6-9-18(2)3/h8,10-11,18H,5-7,9,12-17H2,1-4H3
InChIKeyQTUSVFBEYCVJIS-UHFFFAOYSA-N
XLogP5.15
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
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-[methyl(5-methylhexyl)amino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of N-[[4-[methyl(5-methylhexyl)amino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (CID 160517239) is N-[[4-[methyl(5-methylhexyl)amino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.
What is the SMILES notation for N-[[4-[methyl(5-methylhexyl)amino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for N-[[4-[methyl(5-methylhexyl)amino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is CCC(=O)N(CC1(N(C)CCCCC(C)C)CCOCC1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[[4-[methyl(5-methylhexyl)amino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is QTUSVFBEYCVJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F3N3O2/c1-5-21(30)29(20-11-8-10-19(27-20)23(24,25)26)17-22(12-15-31-16-13-22)28(4)14-7-6-9-18(2)3/h8,10-11,18H,5-7,9,12-17H2,1-4H3.
What are the key properties of N-[[4-[methyl(5-methylhexyl)amino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
N-[[4-[methyl(5-methylhexyl)amino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 443.55 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[methyl(5-methylhexyl)amino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 160517239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).