[(3R,4R)-1-(5-cyano-2-pyridinyl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium

C17H16F3N4+ — CID 91935953

IUPAC[(3R,4R)-1-(5-cyano-2-pyridinyl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium
SMILESN#Cc1ccc(N2CC[C@H](c3cc(F)c(F)cc3F)[C@@H]([NH3+])C2)nc1
InChIInChI=1S/C17H15F3N4/c18-13-6-15(20)14(19)5-12(13)11-3-4-24(9-16(11)22)17-2-1-10(7-21)8-23-17/h1-2,5-6,8,11,16H,3-4,9,22H2/p+1/t11-,16+/m1/s1
InChIKeyPMLGYTQZSGDFPU-BZNIZROVSA-O
MW333.34 g/mol
LogP1.97
Rot. Bonds2

About [(3R,4R)-1-(5-cyano-2-pyridinyl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium

[(3R,4R)-1-(5-cyano-2-pyridinyl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium (PubChem CID 91935953) has the molecular formula C17H16F3N4+ and a molecular weight of 333.34 g/mol. Its IUPAC name is [(3R,4R)-1-(5-cyano-2-pyridinyl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium.

Molecular Properties

Compound Name[(3R,4R)-1-(5-cyano-2-pyridinyl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium
PubChem CID91935953
Molecular FormulaC17H16F3N4+
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name[(3R,4R)-1-(5-cyano-2-pyridinyl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium
SMILESN#Cc1ccc(N2CC[C@H](c3cc(F)c(F)cc3F)[C@@H]([NH3+])C2)nc1
InChIInChI=1S/C17H15F3N4/c18-13-6-15(20)14(19)5-12(13)11-3-4-24(9-16(11)22)17-2-1-10(7-21)8-23-17/h1-2,5-6,8,11,16H,3-4,9,22H2/p+1/t11-,16+/m1/s1
InChIKeyPMLGYTQZSGDFPU-BZNIZROVSA-O
XLogP1.97
TPSA67.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(5-cyano-2-pyridinyl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium?
The IUPAC name of [(3R,4R)-1-(5-cyano-2-pyridinyl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium (CID 91935953) is [(3R,4R)-1-(5-cyano-2-pyridinyl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium.
What is the SMILES notation for [(3R,4R)-1-(5-cyano-2-pyridinyl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium?
The canonical SMILES for [(3R,4R)-1-(5-cyano-2-pyridinyl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium is N#Cc1ccc(N2CC[C@H](c3cc(F)c(F)cc3F)[C@@H]([NH3+])C2)nc1.
What is the InChIKey of [(3R,4R)-1-(5-cyano-2-pyridinyl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium?
The InChIKey is PMLGYTQZSGDFPU-BZNIZROVSA-O. The full InChI is InChI=1S/C17H15F3N4/c18-13-6-15(20)14(19)5-12(13)11-3-4-24(9-16(11)22)17-2-1-10(7-21)8-23-17/h1-2,5-6,8,11,16H,3-4,9,22H2/p+1/t11-,16+/m1/s1.
What are the key properties of [(3R,4R)-1-(5-cyano-2-pyridinyl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium?
[(3R,4R)-1-(5-cyano-2-pyridinyl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium has a molecular weight of 333.34 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(5-cyano-2-pyridinyl)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]azanium is sourced from PubChem (CID 91935953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).