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

C27H30F2N8O2 — CID 175071058

IUPAC1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-methoxyphenyl)piperidin-4-amine
SMILESCOc1ccc(NC2CCN(c3nc(C4CNCCO4)nc(-n4c(C(F)F)nc5ccccc54)n3)CC2)cc1
InChIInChI=1S/C27H30F2N8O2/c1-38-19-8-6-17(7-9-19)31-18-10-13-36(14-11-18)26-33-24(22-16-30-12-15-39-22)34-27(35-26)37-21-5-3-2-4-20(21)32-25(37)23(28)29/h2-9,18,22-23,30-31H,10-16H2,1H3
InChIKeyZKSYXNWNKAXXFY-UHFFFAOYSA-N
MW536.59 g/mol
LogP3.90
Rot. Bonds7

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

1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-methoxyphenyl)piperidin-4-amine (PubChem CID 175071058) has the molecular formula C27H30F2N8O2 and a molecular weight of 536.59 g/mol. Its IUPAC name is 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-methoxyphenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-methoxyphenyl)piperidin-4-amine
PubChem CID175071058
Molecular FormulaC27H30F2N8O2
Molecular Weight536.59 g/mol
Exact Mass536.25
IUPAC Name1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-methoxyphenyl)piperidin-4-amine
SMILESCOc1ccc(NC2CCN(c3nc(C4CNCCO4)nc(-n4c(C(F)F)nc5ccccc54)n3)CC2)cc1
InChIInChI=1S/C27H30F2N8O2/c1-38-19-8-6-17(7-9-19)31-18-10-13-36(14-11-18)26-33-24(22-16-30-12-15-39-22)34-27(35-26)37-21-5-3-2-4-20(21)32-25(37)23(28)29/h2-9,18,22-23,30-31H,10-16H2,1H3
InChIKeyZKSYXNWNKAXXFY-UHFFFAOYSA-N
XLogP3.90
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-methoxyphenyl)piperidin-4-amine?
The IUPAC name of 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-methoxyphenyl)piperidin-4-amine (CID 175071058) is 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-methoxyphenyl)piperidin-4-amine.
What is the SMILES notation for 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-methoxyphenyl)piperidin-4-amine?
The canonical SMILES for 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-methoxyphenyl)piperidin-4-amine is COc1ccc(NC2CCN(c3nc(C4CNCCO4)nc(-n4c(C(F)F)nc5ccccc54)n3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-methoxyphenyl)piperidin-4-amine?
The InChIKey is ZKSYXNWNKAXXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O2/c1-38-19-8-6-17(7-9-19)31-18-10-13-36(14-11-18)26-33-24(22-16-30-12-15-39-22)34-27(35-26)37-21-5-3-2-4-20(21)32-25(37)23(28)29/h2-9,18,22-23,30-31H,10-16H2,1H3.
What are the key properties of 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-methoxyphenyl)piperidin-4-amine?
1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-methoxyphenyl)piperidin-4-amine has a molecular weight of 536.59 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-methoxyphenyl)piperidin-4-amine is sourced from PubChem (CID 175071058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).