[3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone

C21H19F4N5O2 — CID 90404091

IUPAC[3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESC[C@H]1[C@H](Oc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1cccc(F)c1-n1nccn1
InChIInChI=1S/C21H19F4N5O2/c1-13-17(32-18-8-7-14(12-26-18)21(23,24)25)6-3-11-29(13)20(31)15-4-2-5-16(22)19(15)30-27-9-10-28-30/h2,4-5,7-10,12-13,17H,3,6,11H2,1H3/t13-,17+/m0/s1
InChIKeyLVIRVIADZRQFME-SUMWQHHRSA-N
MW449.41 g/mol
LogP3.89
Rot. Bonds4

About [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone

[3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (PubChem CID 90404091) has the molecular formula C21H19F4N5O2 and a molecular weight of 449.41 g/mol. Its IUPAC name is [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
PubChem CID90404091
Molecular FormulaC21H19F4N5O2
Molecular Weight449.41 g/mol
Exact Mass449.15
IUPAC Name[3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESC[C@H]1[C@H](Oc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1cccc(F)c1-n1nccn1
InChIInChI=1S/C21H19F4N5O2/c1-13-17(32-18-8-7-14(12-26-18)21(23,24)25)6-3-11-29(13)20(31)15-4-2-5-16(22)19(15)30-27-9-10-28-30/h2,4-5,7-10,12-13,17H,3,6,11H2,1H3/t13-,17+/m0/s1
InChIKeyLVIRVIADZRQFME-SUMWQHHRSA-N
XLogP3.89
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (CID 90404091) is [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The canonical SMILES for [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is C[C@H]1[C@H](Oc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1cccc(F)c1-n1nccn1.
What is the InChIKey of [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The InChIKey is LVIRVIADZRQFME-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H19F4N5O2/c1-13-17(32-18-8-7-14(12-26-18)21(23,24)25)6-3-11-29(13)20(31)15-4-2-5-16(22)19(15)30-27-9-10-28-30/h2,4-5,7-10,12-13,17H,3,6,11H2,1H3/t13-,17+/m0/s1.
What are the key properties of [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
[3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone has a molecular weight of 449.41 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is sourced from PubChem (CID 90404091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).