[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate

C27H37F2N5O5 — CID 178166713

IUPAC[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate
SMILESCCCCCC(=O)N(COC(=O)OCCCN1CCOCC1)c1nc2c(F)cc(C#N)c(F)c2n1C(C)(C)C
InChIInChI=1S/C27H37F2N5O5/c1-5-6-7-9-21(35)33(18-39-26(36)38-13-8-10-32-11-14-37-15-12-32)25-31-23-20(28)16-19(17-30)22(29)24(23)34(25)27(2,3)4/h16H,5-15,18H2,1-4H3
InChIKeyUOVABROYSWMKCZ-UHFFFAOYSA-N
MW549.62 g/mol
LogP4.69
Rot. Bonds11

About [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate

[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate (PubChem CID 178166713) has the molecular formula C27H37F2N5O5 and a molecular weight of 549.62 g/mol. Its IUPAC name is [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate.

Molecular Properties

Compound Name[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate
PubChem CID178166713
Molecular FormulaC27H37F2N5O5
Molecular Weight549.62 g/mol
Exact Mass549.28
IUPAC Name[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate
SMILESCCCCCC(=O)N(COC(=O)OCCCN1CCOCC1)c1nc2c(F)cc(C#N)c(F)c2n1C(C)(C)C
InChIInChI=1S/C27H37F2N5O5/c1-5-6-7-9-21(35)33(18-39-26(36)38-13-8-10-32-11-14-37-15-12-32)25-31-23-20(28)16-19(17-30)22(29)24(23)34(25)27(2,3)4/h16H,5-15,18H2,1-4H3
InChIKeyUOVABROYSWMKCZ-UHFFFAOYSA-N
XLogP4.69
TPSA109.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate?
The IUPAC name of [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate (CID 178166713) is [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate.
What is the SMILES notation for [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate?
The canonical SMILES for [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate is CCCCCC(=O)N(COC(=O)OCCCN1CCOCC1)c1nc2c(F)cc(C#N)c(F)c2n1C(C)(C)C.
What is the InChIKey of [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate?
The InChIKey is UOVABROYSWMKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N5O5/c1-5-6-7-9-21(35)33(18-39-26(36)38-13-8-10-32-11-14-37-15-12-32)25-31-23-20(28)16-19(17-30)22(29)24(23)34(25)27(2,3)4/h16H,5-15,18H2,1-4H3.
What are the key properties of [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate?
[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate has a molecular weight of 549.62 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate is sourced from PubChem (CID 178166713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).