1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide

C26H28F2N4O4 — CID 67036247

IUPAC1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
SMILESCc1cc2nc(N3CCC(C(=O)N[C@@H]4CCOC4)CC3)n(-c3ccc4c(c3)OC(F)(F)O4)c2cc1C
InChIInChI=1S/C26H28F2N4O4/c1-15-11-20-21(12-16(15)2)32(19-3-4-22-23(13-19)36-26(27,28)35-22)25(30-20)31-8-5-17(6-9-31)24(33)29-18-7-10-34-14-18/h3-4,11-13,17-18H,5-10,14H2,1-2H3,(H,29,33)/t18-/m1/s1
InChIKeyMOUIWKIWSWUCJI-GOSISDBHSA-N
MW498.53 g/mol
LogP4.09
Rot. Bonds4

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide (PubChem CID 67036247) has the molecular formula C26H28F2N4O4 and a molecular weight of 498.53 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
PubChem CID67036247
Molecular FormulaC26H28F2N4O4
Molecular Weight498.53 g/mol
Exact Mass498.21
IUPAC Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
SMILESCc1cc2nc(N3CCC(C(=O)N[C@@H]4CCOC4)CC3)n(-c3ccc4c(c3)OC(F)(F)O4)c2cc1C
InChIInChI=1S/C26H28F2N4O4/c1-15-11-20-21(12-16(15)2)32(19-3-4-22-23(13-19)36-26(27,28)35-22)25(30-20)31-8-5-17(6-9-31)24(33)29-18-7-10-34-14-18/h3-4,11-13,17-18H,5-10,14H2,1-2H3,(H,29,33)/t18-/m1/s1
InChIKeyMOUIWKIWSWUCJI-GOSISDBHSA-N
XLogP4.09
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide (CID 67036247) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide is Cc1cc2nc(N3CCC(C(=O)N[C@@H]4CCOC4)CC3)n(-c3ccc4c(c3)OC(F)(F)O4)c2cc1C.
What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide?
The InChIKey is MOUIWKIWSWUCJI-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28F2N4O4/c1-15-11-20-21(12-16(15)2)32(19-3-4-22-23(13-19)36-26(27,28)35-22)25(30-20)31-8-5-17(6-9-31)24(33)29-18-7-10-34-14-18/h3-4,11-13,17-18H,5-10,14H2,1-2H3,(H,29,33)/t18-/m1/s1.
What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide?
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide has a molecular weight of 498.53 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 67036247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).