4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluorophenyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

C31H30F3N7O — CID 66571249

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluorophenyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1-c1ccccc1F)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C31H30F3N7O/c1-31(2,19-20-9-3-4-10-21(20)22-11-5-6-12-23(22)32)39-28-36-29(40-15-17-42-18-16-40)38-30(37-28)41-25-14-8-7-13-24(25)35-27(41)26(33)34/h3-14,26H,15-19H2,1-2H3,(H,36,37,38,39)
InChIKeyKDPKNQXZXIHMQL-UHFFFAOYSA-N
MW573.62 g/mol
LogP6.22
Rot. Bonds8

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

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluorophenyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 66571249) has the molecular formula C31H30F3N7O and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluorophenyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluorophenyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID66571249
Molecular FormulaC31H30F3N7O
Molecular Weight573.62 g/mol
Exact Mass573.25
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluorophenyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1-c1ccccc1F)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C31H30F3N7O/c1-31(2,19-20-9-3-4-10-21(20)22-11-5-6-12-23(22)32)39-28-36-29(40-15-17-42-18-16-40)38-30(37-28)41-25-14-8-7-13-24(25)35-27(41)26(33)34/h3-14,26H,15-19H2,1-2H3,(H,36,37,38,39)
InChIKeyKDPKNQXZXIHMQL-UHFFFAOYSA-N
XLogP6.22
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 56.22
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]-N-[1-[2-(2-fluorophenyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluorophenyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 66571249) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluorophenyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluorophenyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluorophenyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is CC(C)(Cc1ccccc1-c1ccccc1F)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluorophenyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is KDPKNQXZXIHMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O/c1-31(2,19-20-9-3-4-10-21(20)22-11-5-6-12-23(22)32)39-28-36-29(40-15-17-42-18-16-40)38-30(37-28)41-25-14-8-7-13-24(25)35-27(41)26(33)34/h3-14,26H,15-19H2,1-2H3,(H,36,37,38,39).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluorophenyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[1-[2-(2-fluorophenyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 573.62 g/mol, XLogP of 6.22, 8 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]-N-[1-[2-(2-fluorophenyl)phenyl]-2-methylpropan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66571249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).