4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

C37H42F2N8O — CID 70799536

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1-c1cccc(CN2CCCCC2)c1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C37H42F2N8O/c1-37(2,24-28-12-4-5-14-29(28)27-13-10-11-26(23-27)25-45-17-8-3-9-18-45)44-34-41-35(46-19-21-48-22-20-46)43-36(42-34)47-31-16-7-6-15-30(31)40-33(47)32(38)39/h4-7,10-16,23,32H,3,8-9,17-22,24-25H2,1-2H3,(H,41,42,43,44)
InChIKeyTXMLVDZCQHUNHN-UHFFFAOYSA-N
MW652.79 g/mol
LogP7.07
Rot. Bonds10

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 70799536) has the molecular formula C37H42F2N8O and a molecular weight of 652.79 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID70799536
Molecular FormulaC37H42F2N8O
Molecular Weight652.79 g/mol
Exact Mass652.34
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1-c1cccc(CN2CCCCC2)c1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C37H42F2N8O/c1-37(2,24-28-12-4-5-14-29(28)27-13-10-11-26(23-27)25-45-17-8-3-9-18-45)44-34-41-35(46-19-21-48-22-20-46)43-36(42-34)47-31-16-7-6-15-30(31)40-33(47)32(38)39/h4-7,10-16,23,32H,3,8-9,17-22,24-25H2,1-2H3,(H,41,42,43,44)
InChIKeyTXMLVDZCQHUNHN-UHFFFAOYSA-N
XLogP7.07
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 70799536) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-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-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is CC(C)(Cc1ccccc1-c1cccc(CN2CCCCC2)c1)Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is TXMLVDZCQHUNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F2N8O/c1-37(2,24-28-12-4-5-14-29(28)27-13-10-11-26(23-27)25-45-17-8-3-9-18-45)44-34-41-35(46-19-21-48-22-20-46)43-36(42-34)47-31-16-7-6-15-30(31)40-33(47)32(38)39/h4-7,10-16,23,32H,3,8-9,17-22,24-25H2,1-2H3,(H,41,42,43,44).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 652.79 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 70799536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).