(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine

C13H20F2N4 — CID 164633336

IUPAC(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine
SMILESCC(F)(F)CN1CCC[C@H](c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C13H20F2N4/c1-13(14,15)8-19-6-2-3-10(7-19)12-16-11(17-18-12)9-4-5-9/h9-10H,2-8H2,1H3,(H,16,17,18)/t10-/m0/s1
InChIKeyNYTHBPZCLLBIBV-JTQLQIEISA-N
MW270.33 g/mol
LogP2.52
Rot. Bonds4

About (3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine

(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine (PubChem CID 164633336) has the molecular formula C13H20F2N4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine.

Molecular Properties

Compound Name(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine
PubChem CID164633336
Molecular FormulaC13H20F2N4
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Name(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine
SMILESCC(F)(F)CN1CCC[C@H](c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C13H20F2N4/c1-13(14,15)8-19-6-2-3-10(7-19)12-16-11(17-18-12)9-4-5-9/h9-10H,2-8H2,1H3,(H,16,17,18)/t10-/m0/s1
InChIKeyNYTHBPZCLLBIBV-JTQLQIEISA-N
XLogP2.52
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine?
The IUPAC name of (3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine (CID 164633336) is (3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine.
What is the SMILES notation for (3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine?
The canonical SMILES for (3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine is CC(F)(F)CN1CCC[C@H](c2n[nH]c(C3CC3)n2)C1.
What is the InChIKey of (3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine?
The InChIKey is NYTHBPZCLLBIBV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20F2N4/c1-13(14,15)8-19-6-2-3-10(7-19)12-16-11(17-18-12)9-4-5-9/h9-10H,2-8H2,1H3,(H,16,17,18)/t10-/m0/s1.
What are the key properties of (3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine?
(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine has a molecular weight of 270.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine is sourced from PubChem (CID 164633336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).