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

C21H20F3N5O2 — CID 90405638

IUPAC[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1[C@H](Oc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H20F3N5O2/c1-14-18(31-19-9-8-15(13-25-19)21(22,23)24)7-4-12-28(14)20(30)16-5-2-3-6-17(16)29-26-10-11-27-29/h2-3,5-6,8-11,13-14,18H,4,7,12H2,1H3/t14-,18+/m0/s1
InChIKeyMANDRXPKDQUWHT-KBXCAEBGSA-N
MW431.42 g/mol
LogP3.75
Rot. Bonds4

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

[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 90405638) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID90405638
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1[C@H](Oc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H20F3N5O2/c1-14-18(31-19-9-8-15(13-25-19)21(22,23)24)7-4-12-28(14)20(30)16-5-2-3-6-17(16)29-26-10-11-27-29/h2-3,5-6,8-11,13-14,18H,4,7,12H2,1H3/t14-,18+/m0/s1
InChIKeyMANDRXPKDQUWHT-KBXCAEBGSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 90405638) is [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@H]1[C@H](Oc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is MANDRXPKDQUWHT-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-14-18(31-19-9-8-15(13-25-19)21(22,23)24)7-4-12-28(14)20(30)16-5-2-3-6-17(16)29-26-10-11-27-29/h2-3,5-6,8-11,13-14,18H,4,7,12H2,1H3/t14-,18+/m0/s1.
What are the key properties of [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 431.42 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90405638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).