4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-naphthalen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine

C28H27F2N7O — CID 66571702

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-naphthalen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine
SMILESCC(C)(Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc2ccccc2c1
InChIInChI=1S/C28H27F2N7O/c1-28(2,20-12-11-18-7-3-4-8-19(18)17-20)35-25-32-26(36-13-15-38-16-14-36)34-27(33-25)37-22-10-6-5-9-21(22)31-24(37)23(29)30/h3-12,17,23H,13-16H2,1-2H3,(H,32,33,34,35)
InChIKeyXIJSNPXEMGEQQV-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.49
Rot. Bonds6

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-naphthalen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine

4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-naphthalen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine (PubChem CID 66571702) has the molecular formula C28H27F2N7O and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-naphthalen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-naphthalen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine
PubChem CID66571702
Molecular FormulaC28H27F2N7O
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-naphthalen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine
SMILESCC(C)(Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc2ccccc2c1
InChIInChI=1S/C28H27F2N7O/c1-28(2,20-12-11-18-7-3-4-8-19(18)17-20)35-25-32-26(36-13-15-38-16-14-36)34-27(33-25)37-22-10-6-5-9-21(22)31-24(37)23(29)30/h3-12,17,23H,13-16H2,1-2H3,(H,32,33,34,35)
InChIKeyXIJSNPXEMGEQQV-UHFFFAOYSA-N
XLogP5.49
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-naphthalen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-naphthalen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine (CID 66571702) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-naphthalen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-naphthalen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-naphthalen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine is CC(C)(Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc2ccccc2c1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-naphthalen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine?
The InChIKey is XIJSNPXEMGEQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O/c1-28(2,20-12-11-18-7-3-4-8-19(18)17-20)35-25-32-26(36-13-15-38-16-14-36)34-27(33-25)37-22-10-6-5-9-21(22)31-24(37)23(29)30/h3-12,17,23H,13-16H2,1-2H3,(H,32,33,34,35).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-naphthalen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine?
4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-naphthalen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine has a molecular weight of 515.57 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-naphthalen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 66571702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).