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

C21H20F3N5O2 — CID 134503463

IUPAC[4-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)C2)c(-n2nccn2)c1
InChIInChI=1S/C21H20F3N5O2/c1-14-4-6-17(18(11-14)29-26-8-9-27-29)20(30)28-10-2-3-16(13-28)31-19-7-5-15(12-25-19)21(22,23)24/h4-9,11-12,16H,2-3,10,13H2,1H3/t16-/m1/s1
InChIKeyMAFNGXUKGABHBT-MRXNPFEDSA-N
MW431.42 g/mol
LogP3.67
Rot. Bonds4

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

[4-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (PubChem CID 134503463) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is [4-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
PubChem CID134503463
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name[4-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)C2)c(-n2nccn2)c1
InChIInChI=1S/C21H20F3N5O2/c1-14-4-6-17(18(11-14)29-26-8-9-27-29)20(30)28-10-2-3-16(13-28)31-19-7-5-15(12-25-19)21(22,23)24/h4-9,11-12,16H,2-3,10,13H2,1H3/t16-/m1/s1
InChIKeyMAFNGXUKGABHBT-MRXNPFEDSA-N
XLogP3.67
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The IUPAC name of [4-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (CID 134503463) is [4-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone.
What is the SMILES notation for [4-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The canonical SMILES for [4-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)C2)c(-n2nccn2)c1.
What is the InChIKey of [4-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The InChIKey is MAFNGXUKGABHBT-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-14-4-6-17(18(11-14)29-26-8-9-27-29)20(30)28-10-2-3-16(13-28)31-19-7-5-15(12-25-19)21(22,23)24/h4-9,11-12,16H,2-3,10,13H2,1H3/t16-/m1/s1.
What are the key properties of [4-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
[4-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone has a molecular weight of 431.42 g/mol, XLogP of 3.67, 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]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is sourced from PubChem (CID 134503463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).