[2-(2,2-difluoroethyl)phenyl]-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone

C22H28F2N2O3 — CID 121378864

IUPAC[2-(2,2-difluoroethyl)phenyl]-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone
SMILESCc1oc(CC2CCCCN2C(=O)c2ccccc2CC(F)F)nc1C(C)(C)O
InChIInChI=1S/C22H28F2N2O3/c1-14-20(22(2,3)28)25-19(29-14)13-16-9-6-7-11-26(16)21(27)17-10-5-4-8-15(17)12-18(23)24/h4-5,8,10,16,18,28H,6-7,9,11-13H2,1-3H3
InChIKeyBQAGHVYUCGUOIX-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.26
Rot. Bonds6

About [2-(2,2-difluoroethyl)phenyl]-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone

[2-(2,2-difluoroethyl)phenyl]-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone (PubChem CID 121378864) has the molecular formula C22H28F2N2O3 and a molecular weight of 406.47 g/mol. Its IUPAC name is [2-(2,2-difluoroethyl)phenyl]-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,2-difluoroethyl)phenyl]-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone
PubChem CID121378864
Molecular FormulaC22H28F2N2O3
Molecular Weight406.47 g/mol
Exact Mass406.21
IUPAC Name[2-(2,2-difluoroethyl)phenyl]-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone
SMILESCc1oc(CC2CCCCN2C(=O)c2ccccc2CC(F)F)nc1C(C)(C)O
InChIInChI=1S/C22H28F2N2O3/c1-14-20(22(2,3)28)25-19(29-14)13-16-9-6-7-11-26(16)21(27)17-10-5-4-8-15(17)12-18(23)24/h4-5,8,10,16,18,28H,6-7,9,11-13H2,1-3H3
InChIKeyBQAGHVYUCGUOIX-UHFFFAOYSA-N
XLogP4.26
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone
CID 121378814
[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 121378807
(2-cyclopropyl-6-methoxy-3-pyridinyl)-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone
CID 121378819
[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-(3-pyrazol-1-ylpyrazin-2-yl)methanone
CID 121378832
(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636551
[2-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,2,2-trifluoroethyl)phenyl]methanone
CID 121412852
(2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29339285
(2-methylphenyl)-[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776068
2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-1-carboxylic acid
CID 69194715
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone
CID 23607111
1-[1-(2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549037
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoroethyl)phenyl]-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of [2-(2,2-difluoroethyl)phenyl]-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone (CID 121378864) is [2-(2,2-difluoroethyl)phenyl]-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-(2,2-difluoroethyl)phenyl]-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-(2,2-difluoroethyl)phenyl]-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone is Cc1oc(CC2CCCCN2C(=O)c2ccccc2CC(F)F)nc1C(C)(C)O.
What is the InChIKey of [2-(2,2-difluoroethyl)phenyl]-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is BQAGHVYUCGUOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N2O3/c1-14-20(22(2,3)28)25-19(29-14)13-16-9-6-7-11-26(16)21(27)17-10-5-4-8-15(17)12-18(23)24/h4-5,8,10,16,18,28H,6-7,9,11-13H2,1-3H3.
What are the key properties of [2-(2,2-difluoroethyl)phenyl]-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone?
[2-(2,2-difluoroethyl)phenyl]-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 406.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluoroethyl)phenyl]-[2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 121378864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).