[2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone

C22H26F2N2O3 — CID 121344696

IUPAC[2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](c2cc(C(C)(C)O)no2)CN1C(=O)c1ccccc1C1CC1(F)F
InChIInChI=1S/C22H26F2N2O3/c1-13-8-9-14(18-10-19(25-29-18)21(2,3)28)12-26(13)20(27)16-7-5-4-6-15(16)17-11-22(17,23)24/h4-7,10,13-14,17,28H,8-9,11-12H2,1-3H3/t13-,14-,17?/m1/s1
InChIKeyBFWJJTJZXMESQY-LJNCCCJHSA-N
MW404.46 g/mol
LogP4.43
Rot. Bonds4

About [2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone

[2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121344696) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is [2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121344696
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name[2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](c2cc(C(C)(C)O)no2)CN1C(=O)c1ccccc1C1CC1(F)F
InChIInChI=1S/C22H26F2N2O3/c1-13-8-9-14(18-10-19(25-29-18)21(2,3)28)12-26(13)20(27)16-7-5-4-6-15(16)17-11-22(17,23)24/h4-7,10,13-14,17,28H,8-9,11-12H2,1-3H3/t13-,14-,17?/m1/s1
InChIKeyBFWJJTJZXMESQY-LJNCCCJHSA-N
XLogP4.43
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone (CID 121344696) is [2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone is C[C@@H]1CC[C@@H](c2cc(C(C)(C)O)no2)CN1C(=O)c1ccccc1C1CC1(F)F.
What is the InChIKey of [2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is BFWJJTJZXMESQY-LJNCCCJHSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-13-8-9-14(18-10-19(25-29-18)21(2,3)28)12-26(13)20(27)16-7-5-4-6-15(16)17-11-22(17,23)24/h4-7,10,13-14,17,28H,8-9,11-12H2,1-3H3/t13-,14-,17?/m1/s1.
What are the key properties of [2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone?
[2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 404.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluorocyclopropyl)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121344696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).