[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

C20H26F3N5O3 — CID 121314099

IUPAC[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3cccnc3OCC(F)(F)F)C2)nc1C(C)(C)O
InChIInChI=1S/C20H26F3N5O3/c1-12-7-8-14(28-25-13(2)16(26-28)19(3,4)30)10-27(12)18(29)15-6-5-9-24-17(15)31-11-20(21,22)23/h5-6,9,12,14,30H,7-8,10-11H2,1-4H3/t12-,14-/m1/s1
InChIKeyMSRZLMJQDXYZPC-TZMCWYRMSA-N
MW441.45 g/mol
LogP3.02
Rot. Bonds5

About [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (PubChem CID 121314099) has the molecular formula C20H26F3N5O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
PubChem CID121314099
Molecular FormulaC20H26F3N5O3
Molecular Weight441.45 g/mol
Exact Mass441.20
IUPAC Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3cccnc3OCC(F)(F)F)C2)nc1C(C)(C)O
InChIInChI=1S/C20H26F3N5O3/c1-12-7-8-14(28-25-13(2)16(26-28)19(3,4)30)10-27(12)18(29)15-6-5-9-24-17(15)31-11-20(21,22)23/h5-6,9,12,14,30H,7-8,10-11H2,1-4H3/t12-,14-/m1/s1
InChIKeyMSRZLMJQDXYZPC-TZMCWYRMSA-N
XLogP3.02
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (CID 121314099) is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is Cc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3cccnc3OCC(F)(F)F)C2)nc1C(C)(C)O.
What is the InChIKey of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The InChIKey is MSRZLMJQDXYZPC-TZMCWYRMSA-N. The full InChI is InChI=1S/C20H26F3N5O3/c1-12-7-8-14(28-25-13(2)16(26-28)19(3,4)30)10-27(12)18(29)15-6-5-9-24-17(15)31-11-20(21,22)23/h5-6,9,12,14,30H,7-8,10-11H2,1-4H3/t12-,14-/m1/s1.
What are the key properties of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone has a molecular weight of 441.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 121314099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).