[(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone

C22H23F2N5O2 — CID 167042756

IUPAC[(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC(F)(F)CC(C)[C@H]2CNc2ncccn2)c(-c2ccccc2)o1
InChIInChI=1S/C22H23F2N5O2/c1-14-11-22(23,24)13-29(17(14)12-27-21-25-9-6-10-26-21)20(30)18-19(31-15(2)28-18)16-7-4-3-5-8-16/h3-10,14,17H,11-13H2,1-2H3,(H,25,26,27)/t14?,17-/m1/s1
InChIKeyUIFKZLSSKJEDQF-FBMWCMRBSA-N
MW427.46 g/mol
LogP4.04
Rot. Bonds5

About [(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone

[(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone (PubChem CID 167042756) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is [(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone
PubChem CID167042756
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name[(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC(F)(F)CC(C)[C@H]2CNc2ncccn2)c(-c2ccccc2)o1
InChIInChI=1S/C22H23F2N5O2/c1-14-11-22(23,24)13-29(17(14)12-27-21-25-9-6-10-26-21)20(30)18-19(31-15(2)28-18)16-7-4-3-5-8-16/h3-10,14,17H,11-13H2,1-2H3,(H,25,26,27)/t14?,17-/m1/s1
InChIKeyUIFKZLSSKJEDQF-FBMWCMRBSA-N
XLogP4.04
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-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

Related Compounds

[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone
CID 147827206
[(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone
CID 174004313
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 130341763
(3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone
CID 130298587
[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 167042388
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 130341769
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 130341600
[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130298672
[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-prop-1-ynyl-2-pyridinyl)methanone
CID 166047564
[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 130298645
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 130298545
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
CID 147249902

Frequently Asked Questions

What is the IUPAC name of [(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone (CID 167042756) is [(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone is Cc1nc(C(=O)N2CC(F)(F)CC(C)[C@H]2CNc2ncccn2)c(-c2ccccc2)o1.
What is the InChIKey of [(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone?
The InChIKey is UIFKZLSSKJEDQF-FBMWCMRBSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-14-11-22(23,24)13-29(17(14)12-27-21-25-9-6-10-26-21)20(30)18-19(31-15(2)28-18)16-7-4-3-5-8-16/h3-10,14,17H,11-13H2,1-2H3,(H,25,26,27)/t14?,17-/m1/s1.
What are the key properties of [(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone?
[(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone has a molecular weight of 427.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 167042756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).