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

C22H22F3N5O2 — CID 90405964

IUPAC[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIInChI=1S/C22H22F3N5O2/c1-14-5-7-17(18(12-14)30-27-9-10-28-30)21(31)29-11-3-4-19(15(29)2)32-20-8-6-16(13-26-20)22(23,24)25/h5-10,12-13,15,19H,3-4,11H2,1-2H3/t15-,19+/m0/s1
InChIKeyXGEFTTBCWFRPGV-HNAYVOBHSA-N
MW445.45 g/mol
LogP4.06
Rot. Bonds4

About [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone

[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (PubChem CID 90405964) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
PubChem CID90405964
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIInChI=1S/C22H22F3N5O2/c1-14-5-7-17(18(12-14)30-27-9-10-28-30)21(31)29-11-3-4-19(15(29)2)32-20-8-6-16(13-26-20)22(23,24)25/h5-10,12-13,15,19H,3-4,11H2,1-2H3/t15-,19+/m0/s1
InChIKeyXGEFTTBCWFRPGV-HNAYVOBHSA-N
XLogP4.06
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-methyl-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 [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The IUPAC name of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (CID 90405964) is [4-methyl-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 [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The canonical SMILES for [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1.
What is the InChIKey of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The InChIKey is XGEFTTBCWFRPGV-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-14-5-7-17(18(12-14)30-27-9-10-28-30)21(31)29-11-3-4-19(15(29)2)32-20-8-6-16(13-26-20)22(23,24)25/h5-10,12-13,15,19H,3-4,11H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone has a molecular weight of 445.45 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is sourced from PubChem (CID 90405964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).