N-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide

C25H25F5N4O2 — CID 139504593

IUPACN-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide
SMILESCCCC(C(C)Oc1ncc(C(F)(F)F)cc1F)N(CC)C(=O)c1ccc(F)cc1-c1ncccn1
InChIInChI=1S/C25H25F5N4O2/c1-4-7-21(15(3)36-23-20(27)12-16(14-33-23)25(28,29)30)34(5-2)24(35)18-9-8-17(26)13-19(18)22-31-10-6-11-32-22/h6,8-15,21H,4-5,7H2,1-3H3
InChIKeyBELHEOABYPBUKB-UHFFFAOYSA-N
MW508.49 g/mol
LogP5.93
Rot. Bonds9

About N-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide

N-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide (PubChem CID 139504593) has the molecular formula C25H25F5N4O2 and a molecular weight of 508.49 g/mol. Its IUPAC name is N-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound NameN-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide
PubChem CID139504593
Molecular FormulaC25H25F5N4O2
Molecular Weight508.49 g/mol
Exact Mass508.19
IUPAC NameN-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide
SMILESCCCC(C(C)Oc1ncc(C(F)(F)F)cc1F)N(CC)C(=O)c1ccc(F)cc1-c1ncccn1
InChIInChI=1S/C25H25F5N4O2/c1-4-7-21(15(3)36-23-20(27)12-16(14-33-23)25(28,29)30)34(5-2)24(35)18-9-8-17(26)13-19(18)22-31-10-6-11-32-22/h6,8-15,21H,4-5,7H2,1-3H3
InChIKeyBELHEOABYPBUKB-UHFFFAOYSA-N
XLogP5.93
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-fluoro-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2-pyrimidin-2-ylbenzamide
CID 157137244
N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide
CID 160867836
N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide
CID 146576877
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
1-(4-fluoro-2-pyrimidin-2-ylphenyl)-2-methylpropan-1-one
CID 134524902
N-ethyl-4-fluoro-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]benzamide
CID 146589961
N-ethyl-5-fluoro-2-(triazol-2-yl)-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]benzamide
CID 170241702
N-ethyl-3,4-difluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide
CID 137473850
N-ethyl-4-fluoro-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146577195
N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide
CID 146577518
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-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide
CID 145383276

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide?
The IUPAC name of N-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide (CID 139504593) is N-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide.
What is the SMILES notation for N-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide?
The canonical SMILES for N-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide is CCCC(C(C)Oc1ncc(C(F)(F)F)cc1F)N(CC)C(=O)c1ccc(F)cc1-c1ncccn1.
What is the InChIKey of N-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide?
The InChIKey is BELHEOABYPBUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N4O2/c1-4-7-21(15(3)36-23-20(27)12-16(14-33-23)25(28,29)30)34(5-2)24(35)18-9-8-17(26)13-19(18)22-31-10-6-11-32-22/h6,8-15,21H,4-5,7H2,1-3H3.
What are the key properties of N-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide?
N-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide has a molecular weight of 508.49 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-fluoro-N-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]hexan-3-yl]-2-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 139504593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).