3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C32H26F3N5O3 — CID 167118272

IUPAC3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(-c2nc(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C32H26F3N5O3/c1-19-7-8-22(30(41)36-24-6-4-5-23(18-24)32(33,34)35)17-27(19)37-31-39-28(20-9-13-25(42-2)14-10-20)38-29(40-31)21-11-15-26(43-3)16-12-21/h4-18H,1-3H3,(H,36,41)(H,37,38,39,40)
InChIKeyWCQRMPXLOGUKLN-UHFFFAOYSA-N
MW585.59 g/mol
LogP7.55
Rot. Bonds8

About 3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 167118272) has the molecular formula C32H26F3N5O3 and a molecular weight of 585.59 g/mol. Its IUPAC name is 3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID167118272
Molecular FormulaC32H26F3N5O3
Molecular Weight585.59 g/mol
Exact Mass585.20
IUPAC Name3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(-c2nc(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C32H26F3N5O3/c1-19-7-8-22(30(41)36-24-6-4-5-23(18-24)32(33,34)35)17-27(19)37-31-39-28(20-9-13-25(42-2)14-10-20)38-29(40-31)21-11-15-26(43-3)16-12-21/h4-18H,1-3H3,(H,36,41)(H,37,38,39,40)
InChIKeyWCQRMPXLOGUKLN-UHFFFAOYSA-N
XLogP7.55
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.59
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 167118272) is 3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is COc1ccc(-c2nc(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WCQRMPXLOGUKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N5O3/c1-19-7-8-22(30(41)36-24-6-4-5-23(18-24)32(33,34)35)17-27(19)37-31-39-28(20-9-13-25(42-2)14-10-20)38-29(40-31)21-11-15-26(43-3)16-12-21/h4-18H,1-3H3,(H,36,41)(H,37,38,39,40).
What are the key properties of 3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 585.59 g/mol, XLogP of 7.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 167118272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).