1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-phenylethanone

C27H28F2N8O2 — CID 57419281

IUPAC1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C27H28F2N8O2/c28-23(29)24-30-20-8-4-5-9-21(20)37(24)27-32-25(31-26(33-27)36-14-16-39-17-15-36)35-12-10-34(11-13-35)22(38)18-19-6-2-1-3-7-19/h1-9,23H,10-18H2
InChIKeyKASAHJUWFYCPSE-UHFFFAOYSA-N
MW534.57 g/mol
LogP2.88
Rot. Bonds6

About 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-phenylethanone

1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-phenylethanone (PubChem CID 57419281) has the molecular formula C27H28F2N8O2 and a molecular weight of 534.57 g/mol. Its IUPAC name is 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-phenylethanone
PubChem CID57419281
Molecular FormulaC27H28F2N8O2
Molecular Weight534.57 g/mol
Exact Mass534.23
IUPAC Name1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C27H28F2N8O2/c28-23(29)24-30-20-8-4-5-9-21(20)37(24)27-32-25(31-26(33-27)36-14-16-39-17-15-36)35-12-10-34(11-13-35)22(38)18-19-6-2-1-3-7-19/h1-9,23H,10-18H2
InChIKeyKASAHJUWFYCPSE-UHFFFAOYSA-N
XLogP2.88
TPSA92.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-phenylethanone (CID 57419281) is 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.
What is the InChIKey of 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is KASAHJUWFYCPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O2/c28-23(29)24-30-20-8-4-5-9-21(20)37(24)27-32-25(31-26(33-27)36-14-16-39-17-15-36)35-12-10-34(11-13-35)22(38)18-19-6-2-1-3-7-19/h1-9,23H,10-18H2.
What are the key properties of 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 534.57 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 57419281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).