[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate

C23H29F2N5O3 — CID 178166773

IUPAC[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate
SMILESCCC(=O)N(COC(=O)C1CCN(C)CC1)c1nc2c(F)cc(C#N)c(F)c2n1C(C)(C)C
InChIInChI=1S/C23H29F2N5O3/c1-6-17(31)29(13-33-21(32)14-7-9-28(5)10-8-14)22-27-19-16(24)11-15(12-26)18(25)20(19)30(22)23(2,3)4/h11,14H,6-10,13H2,1-5H3
InChIKeyVAPAKCMQORWQIH-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.53
Rot. Bonds5

About [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate

[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate (PubChem CID 178166773) has the molecular formula C23H29F2N5O3 and a molecular weight of 461.51 g/mol. Its IUPAC name is [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate
PubChem CID178166773
Molecular FormulaC23H29F2N5O3
Molecular Weight461.51 g/mol
Exact Mass461.22
IUPAC Name[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate
SMILESCCC(=O)N(COC(=O)C1CCN(C)CC1)c1nc2c(F)cc(C#N)c(F)c2n1C(C)(C)C
InChIInChI=1S/C23H29F2N5O3/c1-6-17(31)29(13-33-21(32)14-7-9-28(5)10-8-14)22-27-19-16(24)11-15(12-26)18(25)20(19)30(22)23(2,3)4/h11,14H,6-10,13H2,1-5H3
InChIKeyVAPAKCMQORWQIH-UHFFFAOYSA-N
XLogP3.53
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate?
The IUPAC name of [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate (CID 178166773) is [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate?
The canonical SMILES for [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate is CCC(=O)N(COC(=O)C1CCN(C)CC1)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)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate?
The InChIKey is VAPAKCMQORWQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O3/c1-6-17(31)29(13-33-21(32)14-7-9-28(5)10-8-14)22-27-19-16(24)11-15(12-26)18(25)20(19)30(22)23(2,3)4/h11,14H,6-10,13H2,1-5H3.
What are the key properties of [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate?
[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate has a molecular weight of 461.51 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 178166773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).