2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen

C49H40F4N10O7S — CID 145383706

IUPAC2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen
SMILESCc1cc(-n2c(OCc3cccc(NC(=O)C(F)(F)Oc4ccccc4)n3)nc3ccccc32)sn1.O=C(Nc1cccc(COc2nc3ccccc3n2-c2ccon2)n1)C(F)(F)Oc1ccccc1.[H][H].[H][H]
InChIInChI=1S/C25H19F2N5O3S.C24H17F2N5O4.2H2/c1-16-14-22(36-31-16)32-20-12-6-5-11-19(20)29-24(32)34-15-17-8-7-13-21(28-17)30-23(33)25(26,27)35-18-9-3-2-4-10-18;25-24(26,35-17-8-2-1-3-9-17)22(32)29-20-12-6-7-16(27-20)15-33-23-28-18-10-4-5-11-19(18)31(23)21-13-14-34-30-21;;/h2-14H,15H2,1H3,(H,28,30,33);1-14H,15H2,(H,27,29,32);2*1H
InChIKeyMQBGTRCCUOAUAF-UHFFFAOYSA-N
MW988.98 g/mol
LogP10.46
Rot. Bonds16

About 2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen

2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen (PubChem CID 145383706) has the molecular formula C49H40F4N10O7S and a molecular weight of 988.98 g/mol. Its IUPAC name is 2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen.

Molecular Properties

Compound Name2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen
PubChem CID145383706
Molecular FormulaC49H40F4N10O7S
Molecular Weight988.98 g/mol
Exact Mass988.27
IUPAC Name2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen
SMILESCc1cc(-n2c(OCc3cccc(NC(=O)C(F)(F)Oc4ccccc4)n3)nc3ccccc32)sn1.O=C(Nc1cccc(COc2nc3ccccc3n2-c2ccon2)n1)C(F)(F)Oc1ccccc1.[H][H].[H][H]
InChIInChI=1S/C25H19F2N5O3S.C24H17F2N5O4.2H2/c1-16-14-22(36-31-16)32-20-12-6-5-11-19(20)29-24(32)34-15-17-8-7-13-21(28-17)30-23(33)25(26,27)35-18-9-3-2-4-10-18;25-24(26,35-17-8-2-1-3-9-17)22(32)29-20-12-6-7-16(27-20)15-33-23-28-18-10-4-5-11-19(18)31(23)21-13-14-34-30-21;;/h2-14H,15H2,1H3,(H,28,30,33);1-14H,15H2,(H,27,29,32);2*1H
InChIKeyMQBGTRCCUOAUAF-UHFFFAOYSA-N
XLogP10.46
TPSA195.46 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.98
LogP ≤ 510.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen?
The IUPAC name of 2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen (CID 145383706) is 2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen.
What is the SMILES notation for 2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen?
The canonical SMILES for 2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen is Cc1cc(-n2c(OCc3cccc(NC(=O)C(F)(F)Oc4ccccc4)n3)nc3ccccc32)sn1.O=C(Nc1cccc(COc2nc3ccccc3n2-c2ccon2)n1)C(F)(F)Oc1ccccc1.[H][H].[H][H].
What is the InChIKey of 2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen?
The InChIKey is MQBGTRCCUOAUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O3S.C24H17F2N5O4.2H2/c1-16-14-22(36-31-16)32-20-12-6-5-11-19(20)29-24(32)34-15-17-8-7-13-21(28-17)30-23(33)25(26,27)35-18-9-3-2-4-10-18;25-24(26,35-17-8-2-1-3-9-17)22(32)29-20-12-6-7-16(27-20)15-33-23-28-18-10-4-5-11-19(18)31(23)21-13-14-34-30-21;;/h2-14H,15H2,1H3,(H,28,30,33);1-14H,15H2,(H,27,29,32);2*1H.
What are the key properties of 2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen?
2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen has a molecular weight of 988.98 g/mol, XLogP of 10.46, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[6-[[1-(3-methyl-1,2-thiazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-N-[6-[[1-(1,2-oxazol-3-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;molecular hydrogen is sourced from PubChem (CID 145383706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).