6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine

C28H41F3N4O4 — CID 162002129

IUPAC6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine
SMILESCCCCCCCCCCNC(c1noc(C)n1)C1CC1.O=C(O)c1ccc(C(F)(F)F)c(OCC2CC2)n1
InChIInChI=1S/C17H31N3O.C11H10F3NO3/c1-3-4-5-6-7-8-9-10-13-18-16(15-11-12-15)17-19-14(2)21-20-17;12-11(13,14)7-3-4-8(10(16)17)15-9(7)18-5-6-1-2-6/h15-16,18H,3-13H2,1-2H3;3-4,6H,1-2,5H2,(H,16,17)
InChIKeyYSIVSRMSDKTHEC-UHFFFAOYSA-N
MW554.65 g/mol
LogP7.15
Rot. Bonds16

About 6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine

6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine (PubChem CID 162002129) has the molecular formula C28H41F3N4O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine
PubChem CID162002129
Molecular FormulaC28H41F3N4O4
Molecular Weight554.65 g/mol
Exact Mass554.31
IUPAC Name6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine
SMILESCCCCCCCCCCNC(c1noc(C)n1)C1CC1.O=C(O)c1ccc(C(F)(F)F)c(OCC2CC2)n1
InChIInChI=1S/C17H31N3O.C11H10F3NO3/c1-3-4-5-6-7-8-9-10-13-18-16(15-11-12-15)17-19-14(2)21-20-17;12-11(13,14)7-3-4-8(10(16)17)15-9(7)18-5-6-1-2-6/h15-16,18H,3-13H2,1-2H3;3-4,6H,1-2,5H2,(H,16,17)
InChIKeyYSIVSRMSDKTHEC-UHFFFAOYSA-N
XLogP7.15
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine?
The IUPAC name of 6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine (CID 162002129) is 6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine.
What is the SMILES notation for 6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine?
The canonical SMILES for 6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine is CCCCCCCCCCNC(c1noc(C)n1)C1CC1.O=C(O)c1ccc(C(F)(F)F)c(OCC2CC2)n1.
What is the InChIKey of 6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine?
The InChIKey is YSIVSRMSDKTHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O.C11H10F3NO3/c1-3-4-5-6-7-8-9-10-13-18-16(15-11-12-15)17-19-14(2)21-20-17;12-11(13,14)7-3-4-8(10(16)17)15-9(7)18-5-6-1-2-6/h15-16,18H,3-13H2,1-2H3;3-4,6H,1-2,5H2,(H,16,17).
What are the key properties of 6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine?
6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine has a molecular weight of 554.65 g/mol, XLogP of 7.15, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carboxylic acid;N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]decan-1-amine is sourced from PubChem (CID 162002129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).