2-chloro-5-[2-[4-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethyl]pyridine;2,2,2-trifluoroacetic acid

C17H19ClF6N4O2 — CID 167798090

IUPAC2-chloro-5-[2-[4-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethyl]pyridine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)C1(CC2CCN(CCc3ccc(Cl)nc3)CC2)N=N1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18ClF3N4.C2HF3O2/c16-13-2-1-12(10-20-13)5-8-23-6-3-11(4-7-23)9-14(21-22-14)15(17,18)19;3-2(4,5)1(6)7/h1-2,10-11H,3-9H2;(H,6,7)
InChIKeyFLFCZPLZKKQVLP-UHFFFAOYSA-N
MW460.81 g/mol
LogP4.74
Rot. Bonds5

About 2-chloro-5-[2-[4-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethyl]pyridine;2,2,2-trifluoroacetic acid

2-chloro-5-[2-[4-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethyl]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 167798090) has the molecular formula C17H19ClF6N4O2 and a molecular weight of 460.81 g/mol. Its IUPAC name is 2-chloro-5-[2-[4-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethyl]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-5-[2-[4-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethyl]pyridine;2,2,2-trifluoroacetic acid
PubChem CID167798090
Molecular FormulaC17H19ClF6N4O2
Molecular Weight460.81 g/mol
Exact Mass460.11
IUPAC Name2-chloro-5-[2-[4-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethyl]pyridine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)C1(CC2CCN(CCc3ccc(Cl)nc3)CC2)N=N1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18ClF3N4.C2HF3O2/c16-13-2-1-12(10-20-13)5-8-23-6-3-11(4-7-23)9-14(21-22-14)15(17,18)19;3-2(4,5)1(6)7/h1-2,10-11H,3-9H2;(H,6,7)
InChIKeyFLFCZPLZKKQVLP-UHFFFAOYSA-N
XLogP4.74
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.81
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[4-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethyl]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-5-[2-[4-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethyl]pyridine;2,2,2-trifluoroacetic acid (CID 167798090) is 2-chloro-5-[2-[4-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethyl]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-5-[2-[4-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethyl]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-5-[2-[4-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethyl]pyridine;2,2,2-trifluoroacetic acid is FC(F)(F)C1(CC2CCN(CCc3ccc(Cl)nc3)CC2)N=N1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-5-[2-[4-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethyl]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is FLFCZPLZKKQVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N4.C2HF3O2/c16-13-2-1-12(10-20-13)5-8-23-6-3-11(4-7-23)9-14(21-22-14)15(17,18)19;3-2(4,5)1(6)7/h1-2,10-11H,3-9H2;(H,6,7).
What are the key properties of 2-chloro-5-[2-[4-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethyl]pyridine;2,2,2-trifluoroacetic acid?
2-chloro-5-[2-[4-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethyl]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 460.81 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[4-[[3-(trifluoromethyl)diazirin-3-yl]methyl]piperidin-1-yl]ethyl]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167798090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).