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

C23H29F2N7O3 — CID 56595420

IUPAC4-[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine
SMILESCCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C23H29F2N7O3/c1-2-3-11-35-17-6-4-5-16-18(17)26-20(19(24)25)32(16)23-28-21(30-7-12-33-13-8-30)27-22(29-23)31-9-14-34-15-10-31/h4-6,19H,2-3,7-15H2,1H3
InChIKeyWSRPAVGYKVKAEU-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.00
Rot. Bonds8

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

4-[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine (PubChem CID 56595420) has the molecular formula C23H29F2N7O3 and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine
PubChem CID56595420
Molecular FormulaC23H29F2N7O3
Molecular Weight489.53 g/mol
Exact Mass489.23
IUPAC Name4-[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine
SMILESCCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C23H29F2N7O3/c1-2-3-11-35-17-6-4-5-16-18(17)26-20(19(24)25)32(16)23-28-21(30-7-12-33-13-8-30)27-22(29-23)31-9-14-34-15-10-31/h4-6,19H,2-3,7-15H2,1H3
InChIKeyWSRPAVGYKVKAEU-UHFFFAOYSA-N
XLogP3.00
TPSA90.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine?
The IUPAC name of 4-[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine (CID 56595420) is 4-[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine?
The canonical SMILES for 4-[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine is CCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine?
The InChIKey is WSRPAVGYKVKAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N7O3/c1-2-3-11-35-17-6-4-5-16-18(17)26-20(19(24)25)32(16)23-28-21(30-7-12-33-13-8-30)27-22(29-23)31-9-14-34-15-10-31/h4-6,19H,2-3,7-15H2,1H3.
What are the key properties of 4-[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine?
4-[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine has a molecular weight of 489.53 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine is sourced from PubChem (CID 56595420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).