[3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone

C27H20F3N5O2 — CID 58397069

IUPAC[3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone
SMILESCCc1ncnc(-c2cccnc2Oc2cc(C(=O)n3ccc4ccc(C(F)(F)F)cc43)ccc2C)n1
InChIInChI=1S/C27H20F3N5O2/c1-3-23-32-15-33-24(34-23)20-5-4-11-31-25(20)37-22-13-18(7-6-16(22)2)26(36)35-12-10-17-8-9-19(14-21(17)35)27(28,29)30/h4-15H,3H2,1-2H3
InChIKeyIGXBYLMALYBDNG-UHFFFAOYSA-N
MW503.48 g/mol
LogP6.26
Rot. Bonds5

About [3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone

[3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone (PubChem CID 58397069) has the molecular formula C27H20F3N5O2 and a molecular weight of 503.48 g/mol. Its IUPAC name is [3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone.

Molecular Properties

Compound Name[3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone
PubChem CID58397069
Molecular FormulaC27H20F3N5O2
Molecular Weight503.48 g/mol
Exact Mass503.16
IUPAC Name[3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone
SMILESCCc1ncnc(-c2cccnc2Oc2cc(C(=O)n3ccc4ccc(C(F)(F)F)cc43)ccc2C)n1
InChIInChI=1S/C27H20F3N5O2/c1-3-23-32-15-33-24(34-23)20-5-4-11-31-25(20)37-22-13-18(7-6-16(22)2)26(36)35-12-10-17-8-9-19(14-21(17)35)27(28,29)30/h4-15H,3H2,1-2H3
InChIKeyIGXBYLMALYBDNG-UHFFFAOYSA-N
XLogP6.26
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90283326
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-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)triazine 59
CID 23646935
N-(3-isopropylphenyl)-4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 44440292

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone?
The IUPAC name of [3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone (CID 58397069) is [3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone.
What is the SMILES notation for [3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone?
The canonical SMILES for [3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone is CCc1ncnc(-c2cccnc2Oc2cc(C(=O)n3ccc4ccc(C(F)(F)F)cc43)ccc2C)n1.
What is the InChIKey of [3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone?
The InChIKey is IGXBYLMALYBDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O2/c1-3-23-32-15-33-24(34-23)20-5-4-11-31-25(20)37-22-13-18(7-6-16(22)2)26(36)35-12-10-17-8-9-19(14-21(17)35)27(28,29)30/h4-15H,3H2,1-2H3.
What are the key properties of [3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone?
[3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone has a molecular weight of 503.48 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone is sourced from PubChem (CID 58397069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).