3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

C31H29F3N4O3 — CID 58396763

IUPAC3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCCc1cc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2C)ccn1
InChIInChI=1S/C31H29F3N4O3/c1-3-24-17-21(10-12-35-24)25-5-4-11-36-30(25)41-28-18-22(7-6-20(28)2)29(39)37-26-19-23(31(32,33)34)8-9-27(26)38-13-15-40-16-14-38/h4-12,17-19H,3,13-16H2,1-2H3,(H,37,39)
InChIKeyWYHSXZCLLLSCQH-UHFFFAOYSA-N
MW562.59 g/mol
LogP6.91
Rot. Bonds7

About 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58396763) has the molecular formula C31H29F3N4O3 and a molecular weight of 562.59 g/mol. Its IUPAC name is 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58396763
Molecular FormulaC31H29F3N4O3
Molecular Weight562.59 g/mol
Exact Mass562.22
IUPAC Name3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCCc1cc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2C)ccn1
InChIInChI=1S/C31H29F3N4O3/c1-3-24-17-21(10-12-35-24)25-5-4-11-36-30(25)41-28-18-22(7-6-20(28)2)29(39)37-26-19-23(31(32,33)34)8-9-27(26)38-13-15-40-16-14-38/h4-12,17-19H,3,13-16H2,1-2H3,(H,37,39)
InChIKeyWYHSXZCLLLSCQH-UHFFFAOYSA-N
XLogP6.91
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Sphinx31
CID 91972002
N-(2-methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide
CID 90408826
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-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
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
4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108998
N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16108999
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 53
CID 23646932
2-(Methylamino)pyrimidine 56
CID 23646934

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (CID 58396763) is 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is CCc1cc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2C)ccn1.
What is the InChIKey of 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WYHSXZCLLLSCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O3/c1-3-24-17-21(10-12-35-24)25-5-4-11-36-30(25)41-28-18-22(7-6-20(28)2)29(39)37-26-19-23(31(32,33)34)8-9-27(26)38-13-15-40-16-14-38/h4-12,17-19H,3,13-16H2,1-2H3,(H,37,39).
What are the key properties of 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 562.59 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58396763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).