N-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide

C21H19F5N6O — CID 137473850

IUPACN-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide
SMILESCCN(C(=O)c1ccc(F)c(F)c1-c1ncccn1)[C@@H](C)CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C21H19F5N6O/c1-3-32(12(2)9-29-20-30-10-13(11-31-20)21(24,25)26)19(33)14-5-6-15(22)17(23)16(14)18-27-7-4-8-28-18/h4-8,10-12H,3,9H2,1-2H3,(H,29,30,31)/t12-/m0/s1
InChIKeyUSZBKQLGLBZCJP-LBPRGKRZSA-N
MW466.41 g/mol
LogP4.19
Rot. Bonds7

About N-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide

N-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide (PubChem CID 137473850) has the molecular formula C21H19F5N6O and a molecular weight of 466.41 g/mol. Its IUPAC name is N-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide
PubChem CID137473850
Molecular FormulaC21H19F5N6O
Molecular Weight466.41 g/mol
Exact Mass466.15
IUPAC NameN-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide
SMILESCCN(C(=O)c1ccc(F)c(F)c1-c1ncccn1)[C@@H](C)CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C21H19F5N6O/c1-3-32(12(2)9-29-20-30-10-13(11-31-20)21(24,25)26)19(33)14-5-6-15(22)17(23)16(14)18-27-7-4-8-28-18/h4-8,10-12H,3,9H2,1-2H3,(H,29,30,31)/t12-/m0/s1
InChIKeyUSZBKQLGLBZCJP-LBPRGKRZSA-N
XLogP4.19
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-4-phenyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyrimidine-5-carboxamide
CID 146588644
N-ethyl-5-fluoro-2-(triazol-2-yl)-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]pyridine-3-carboxamide
CID 146589121
N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide
CID 160867836
N-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide
CID 139504593
(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123301979
5-chloro-N-ethyl-2-(triazol-2-yl)-N-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]benzamide
CID 137473849
N-ethyl-4-fluoro-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide
CID 146589961
(3,4-difluoro-2-pyrimidin-2-ylphenyl)-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 163711724
N-ethyl-4-fluoro-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146577195
N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide
CID 157499821
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
(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123703167

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide?
The IUPAC name of N-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide (CID 137473850) is N-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide.
What is the SMILES notation for N-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide?
The canonical SMILES for N-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide is CCN(C(=O)c1ccc(F)c(F)c1-c1ncccn1)[C@@H](C)CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of N-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide?
The InChIKey is USZBKQLGLBZCJP-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19F5N6O/c1-3-32(12(2)9-29-20-30-10-13(11-31-20)21(24,25)26)19(33)14-5-6-15(22)17(23)16(14)18-27-7-4-8-28-18/h4-8,10-12H,3,9H2,1-2H3,(H,29,30,31)/t12-/m0/s1.
What are the key properties of N-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide?
N-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide has a molecular weight of 466.41 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide is sourced from PubChem (CID 137473850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).