5-chloro-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine

C26H38ClF3N4O4 — CID 158419236

About 5-chloro-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine

5-chloro-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine (PubChem CID 158419236) has the molecular formula C26H38ClF3N4O4 and a molecular weight of 563.06 g/mol. Its IUPAC name is 5-chloro-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine.

Molecular Properties

• Compound Name: 5-chloro-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine
• PubChem CID: 158419236
• Molecular Formula: C26H38ClF3N4O4
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.25
• IUPAC Name: 5-chloro-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine
• SMILES: CCCCCCCCCCN[C@](C)(c1noc(C)n1)C1CC1.O=C(O)c1cc(OCC(F)(F)F)c(Cl)cn1
• InChI: InChI=1S/C18H33N3O.C8H5ClF3NO3/c1-4-5-6-7-8-9-10-11-14-19-18(3,16-12-13-16)17-20-15(2)22-21-17;9-4-2-13-5(7(14)15)1-6(4)16-3-8(10,11)12/h16,19H,4-14H2,1-3H3;1-2H,3H2,(H,14,15)/t18-;/m0./s1
• InChIKey: HAHANRSMXZPCER-FERBBOLQSA-N
• XLogP: 7.11
• TPSA: 110.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine?

The IUPAC name of 5-chloro-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine (CID 158419236) is 5-chloro-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine.

What is the SMILES notation for 5-chloro-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine?

The canonical SMILES for 5-chloro-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine is CCCCCCCCCCN[C@](C)(c1noc(C)n1)C1CC1.O=C(O)c1cc(OCC(F)(F)F)c(Cl)cn1.

What is the InChIKey of 5-chloro-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine?

The InChIKey is HAHANRSMXZPCER-FERBBOLQSA-N. The full InChI is InChI=1S/C18H33N3O.C8H5ClF3NO3/c1-4-5-6-7-8-9-10-11-14-19-18(3,16-12-13-16)17-20-15(2)22-21-17;9-4-2-13-5(7(14)15)1-6(4)16-3-8(10,11)12/h16,19H,4-14H2,1-3H3;1-2H,3H2,(H,14,15)/t18-;/m0./s1.

What are the key properties of 5-chloro-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine?

5-chloro-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine has a molecular weight of 563.06 g/mol, XLogP of 7.11, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine is sourced from PubChem (CID 158419236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).