N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide

C22H23F2N5O2 — CID 160867836

IUPACN-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide
SMILESCCN(C(=O)c1ccccc1-c1ncccn1)[C@@H](C)COc1ncc(C(C)(F)F)cn1
InChIInChI=1S/C22H23F2N5O2/c1-4-29(15(2)14-31-21-27-12-16(13-28-21)22(3,23)24)20(30)18-9-6-5-8-17(18)19-25-10-7-11-26-19/h5-13,15H,4,14H2,1-3H3/t15-/m0/s1
InChIKeyISPYPJIDOJYZMC-HNNXBMFYSA-N
MW427.46 g/mol
LogP3.97
Rot. Bonds8

About N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide

N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide (PubChem CID 160867836) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide
PubChem CID160867836
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC NameN-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide
SMILESCCN(C(=O)c1ccccc1-c1ncccn1)[C@@H](C)COc1ncc(C(C)(F)F)cn1
InChIInChI=1S/C22H23F2N5O2/c1-4-29(15(2)14-31-21-27-12-16(13-28-21)22(3,23)24)20(30)18-9-6-5-8-17(18)19-25-10-7-11-26-19/h5-13,15H,4,14H2,1-3H3/t15-/m0/s1
InChIKeyISPYPJIDOJYZMC-HNNXBMFYSA-N
XLogP3.97
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide
CID 157107935
N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide
CID 161459989
N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide
CID 157499821
N-ethyl-2-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146577124
N-ethyl-4-fluoro-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2-pyrimidin-2-ylbenzamide
CID 157137244
N-ethyl-4-fluoro-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide
CID 146589961
N-ethyl-N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide
CID 72700703
2-(5-cyano-3-pyridinyl)-N-ethyl-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146576851
N-ethyl-N-(1-methoxypropan-2-yl)-2-(propylamino)pyridine-3-carboxamide
CID 62181530
N-[(2S)-1-[[5-(1,1-difluoroethoxy)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;N-ethyl-4-fluoro-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2-pyrimidin-2-ylbenzamide
CID 161135253
methyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate
CID 145383235
N-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide
CID 139504593

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide?
The IUPAC name of N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide (CID 160867836) is N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide.
What is the SMILES notation for N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide?
The canonical SMILES for N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide is CCN(C(=O)c1ccccc1-c1ncccn1)[C@@H](C)COc1ncc(C(C)(F)F)cn1.
What is the InChIKey of N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide?
The InChIKey is ISPYPJIDOJYZMC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-4-29(15(2)14-31-21-27-12-16(13-28-21)22(3,23)24)20(30)18-9-6-5-8-17(18)19-25-10-7-11-26-19/h5-13,15H,4,14H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide?
N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide has a molecular weight of 427.46 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 160867836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).