3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

C31H30F3N5O2 — CID 58396298

IUPAC3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCCc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2C)n1
InChIInChI=1S/C31H30F3N5O2/c1-3-28-35-16-14-24(37-28)23-10-8-15-36-30(23)41-27-11-7-9-22(20(27)2)29(40)38-25-19-21(31(32,33)34)12-13-26(25)39-17-5-4-6-18-39/h7-16,19H,3-6,17-18H2,1-2H3,(H,38,40)
InChIKeyWAWRTSQUXGYPCT-UHFFFAOYSA-N
MW561.61 g/mol
LogP7.46
Rot. Bonds7

About 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58396298) has the molecular formula C31H30F3N5O2 and a molecular weight of 561.61 g/mol. Its IUPAC name is 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58396298
Molecular FormulaC31H30F3N5O2
Molecular Weight561.61 g/mol
Exact Mass561.24
IUPAC Name3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCCc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2C)n1
InChIInChI=1S/C31H30F3N5O2/c1-3-28-35-16-14-24(37-28)23-10-8-15-36-30(23)41-27-11-7-9-22(20(27)2)29(40)38-25-19-21(31(32,33)34)12-13-26(25)39-17-5-4-6-18-39/h7-16,19H,3-6,17-18H2,1-2H3,(H,38,40)
InChIKeyWAWRTSQUXGYPCT-UHFFFAOYSA-N
XLogP7.46
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

NG-25
CID 53340664
4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108991
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 58
CID 16108997

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (CID 58396298) is 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is CCc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2C)n1.
What is the InChIKey of 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WAWRTSQUXGYPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O2/c1-3-28-35-16-14-24(37-28)23-10-8-15-36-30(23)41-27-11-7-9-22(20(27)2)29(40)38-25-19-21(31(32,33)34)12-13-26(25)39-17-5-4-6-18-39/h7-16,19H,3-6,17-18H2,1-2H3,(H,38,40).
What are the key properties of 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 561.61 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58396298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).