methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate

C22H22F2N4O4 — CID 163637708

IUPACmethyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate
SMILESCOC(=O)N1CCO[C@@H](Cn2c(-c3c(F)cc(C(N)=O)cc3F)nc3cc(C)ccc32)C1
InChIInChI=1S/C22H22F2N4O4/c1-12-3-4-18-17(7-12)26-21(19-15(23)8-13(20(25)29)9-16(19)24)28(18)11-14-10-27(5-6-32-14)22(30)31-2/h3-4,7-9,14H,5-6,10-11H2,1-2H3,(H2,25,29)/t14-/m1/s1
InChIKeyIBPPMRRGDIUQOQ-CQSZACIVSA-N
MW444.44 g/mol
LogP2.86
Rot. Bonds4

About methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate

methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate (PubChem CID 163637708) has the molecular formula C22H22F2N4O4 and a molecular weight of 444.44 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate
PubChem CID163637708
Molecular FormulaC22H22F2N4O4
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Namemethyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate
SMILESCOC(=O)N1CCO[C@@H](Cn2c(-c3c(F)cc(C(N)=O)cc3F)nc3cc(C)ccc32)C1
InChIInChI=1S/C22H22F2N4O4/c1-12-3-4-18-17(7-12)26-21(19-15(23)8-13(20(25)29)9-16(19)24)28(18)11-14-10-27(5-6-32-14)22(30)31-2/h3-4,7-9,14H,5-6,10-11H2,1-2H3,(H2,25,29)/t14-/m1/s1
InChIKeyIBPPMRRGDIUQOQ-CQSZACIVSA-N
XLogP2.86
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate (CID 163637708) is methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate is COC(=O)N1CCO[C@@H](Cn2c(-c3c(F)cc(C(N)=O)cc3F)nc3cc(C)ccc32)C1.
What is the InChIKey of methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate?
The InChIKey is IBPPMRRGDIUQOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22F2N4O4/c1-12-3-4-18-17(7-12)26-21(19-15(23)8-13(20(25)29)9-16(19)24)28(18)11-14-10-27(5-6-32-14)22(30)31-2/h3-4,7-9,14H,5-6,10-11H2,1-2H3,(H2,25,29)/t14-/m1/s1.
What are the key properties of methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate?
methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate has a molecular weight of 444.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 163637708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).