[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

C21H26F3N3O4 — CID 121378838

IUPAC[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCc1oc(C[C@H]2CCCCN2C(=O)c2cccnc2OCC(F)(F)F)nc1C(C)(C)O
InChIInChI=1S/C21H26F3N3O4/c1-13-17(20(2,3)29)26-16(31-13)11-14-7-4-5-10-27(14)19(28)15-8-6-9-25-18(15)30-12-21(22,23)24/h6,8-9,14,29H,4-5,7,10-12H2,1-3H3/t14-/m1/s1
InChIKeySDNVKJBQGPWGQF-CQSZACIVSA-N
MW441.45 g/mol
LogP3.78
Rot. Bonds6

About [(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (PubChem CID 121378838) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is [(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
PubChem CID121378838
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC Name[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCc1oc(C[C@H]2CCCCN2C(=O)c2cccnc2OCC(F)(F)F)nc1C(C)(C)O
InChIInChI=1S/C21H26F3N3O4/c1-13-17(20(2,3)29)26-16(31-13)11-14-7-4-5-10-27(14)19(28)15-8-6-9-25-18(15)30-12-21(22,23)24/h6,8-9,14,29H,4-5,7,10-12H2,1-3H3/t14-/m1/s1
InChIKeySDNVKJBQGPWGQF-CQSZACIVSA-N
XLogP3.78
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-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)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The IUPAC name of [(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (CID 121378838) is [(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is Cc1oc(C[C@H]2CCCCN2C(=O)c2cccnc2OCC(F)(F)F)nc1C(C)(C)O.
What is the InChIKey of [(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The InChIKey is SDNVKJBQGPWGQF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26F3N3O4/c1-13-17(20(2,3)29)26-16(31-13)11-14-7-4-5-10-27(14)19(28)15-8-6-9-25-18(15)30-12-21(22,23)24/h6,8-9,14,29H,4-5,7,10-12H2,1-3H3/t14-/m1/s1.
What are the key properties of [(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone has a molecular weight of 441.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 121378838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).