4-[1-[2-(azetidin-1-yl)ethyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-4-yl]-2-(trifluoromethyl)pyridine

C19H23F4N5 — CID 90454194

IUPAC4-[1-[2-(azetidin-1-yl)ethyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-4-yl]-2-(trifluoromethyl)pyridine
SMILESF[C@H]1CNCC[C@H]1c1nc(-c2ccnc(C(F)(F)F)c2)cn1CCN1CCC1
InChIInChI=1S/C19H23F4N5/c20-15-11-24-4-3-14(15)18-26-16(12-28(18)9-8-27-6-1-7-27)13-2-5-25-17(10-13)19(21,22)23/h2,5,10,12,14-15,24H,1,3-4,6-9,11H2/t14-,15+/m1/s1
InChIKeyANPXRPCZOKHEGB-CABCVRRESA-N
MW397.42 g/mol
LogP3.08
Rot. Bonds5

About 4-[1-[2-(azetidin-1-yl)ethyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-4-yl]-2-(trifluoromethyl)pyridine

4-[1-[2-(azetidin-1-yl)ethyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-4-yl]-2-(trifluoromethyl)pyridine (PubChem CID 90454194) has the molecular formula C19H23F4N5 and a molecular weight of 397.42 g/mol. Its IUPAC name is 4-[1-[2-(azetidin-1-yl)ethyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-4-yl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[1-[2-(azetidin-1-yl)ethyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-4-yl]-2-(trifluoromethyl)pyridine
PubChem CID90454194
Molecular FormulaC19H23F4N5
Molecular Weight397.42 g/mol
Exact Mass397.19
IUPAC Name4-[1-[2-(azetidin-1-yl)ethyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-4-yl]-2-(trifluoromethyl)pyridine
SMILESF[C@H]1CNCC[C@H]1c1nc(-c2ccnc(C(F)(F)F)c2)cn1CCN1CCC1
InChIInChI=1S/C19H23F4N5/c20-15-11-24-4-3-14(15)18-26-16(12-28(18)9-8-27-6-1-7-27)13-2-5-25-17(10-13)19(21,22)23/h2,5,10,12,14-15,24H,1,3-4,6-9,11H2/t14-,15+/m1/s1
InChIKeyANPXRPCZOKHEGB-CABCVRRESA-N
XLogP3.08
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(azetidin-1-yl)ethyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-4-yl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 4-[1-[2-(azetidin-1-yl)ethyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-4-yl]-2-(trifluoromethyl)pyridine (CID 90454194) is 4-[1-[2-(azetidin-1-yl)ethyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-4-yl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-[1-[2-(azetidin-1-yl)ethyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-4-yl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 4-[1-[2-(azetidin-1-yl)ethyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-4-yl]-2-(trifluoromethyl)pyridine is F[C@H]1CNCC[C@H]1c1nc(-c2ccnc(C(F)(F)F)c2)cn1CCN1CCC1.
What is the InChIKey of 4-[1-[2-(azetidin-1-yl)ethyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-4-yl]-2-(trifluoromethyl)pyridine?
The InChIKey is ANPXRPCZOKHEGB-CABCVRRESA-N. The full InChI is InChI=1S/C19H23F4N5/c20-15-11-24-4-3-14(15)18-26-16(12-28(18)9-8-27-6-1-7-27)13-2-5-25-17(10-13)19(21,22)23/h2,5,10,12,14-15,24H,1,3-4,6-9,11H2/t14-,15+/m1/s1.
What are the key properties of 4-[1-[2-(azetidin-1-yl)ethyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-4-yl]-2-(trifluoromethyl)pyridine?
4-[1-[2-(azetidin-1-yl)ethyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-4-yl]-2-(trifluoromethyl)pyridine has a molecular weight of 397.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(azetidin-1-yl)ethyl]-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-4-yl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 90454194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).