1-[6-[(4-fluorophenyl)methylcarbamoyl]-4,5-bis(phenylmethoxy)-2-pyridinyl]ethyl methanesulfonate

C30H29FN2O6S — CID 87848765

IUPAC1-[6-[(4-fluorophenyl)methylcarbamoyl]-4,5-bis(phenylmethoxy)-2-pyridinyl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(C(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C30H29FN2O6S/c1-21(39-40(2,35)36)26-17-27(37-19-23-9-5-3-6-10-23)29(38-20-24-11-7-4-8-12-24)28(33-26)30(34)32-18-22-13-15-25(31)16-14-22/h3-17,21H,18-20H2,1-2H3,(H,32,34)
InChIKeyXMRKXNAXCJESFV-UHFFFAOYSA-N
MW564.64 g/mol
LogP5.35
Rot. Bonds12

About 1-[6-[(4-fluorophenyl)methylcarbamoyl]-4,5-bis(phenylmethoxy)-2-pyridinyl]ethyl methanesulfonate

1-[6-[(4-fluorophenyl)methylcarbamoyl]-4,5-bis(phenylmethoxy)-2-pyridinyl]ethyl methanesulfonate (PubChem CID 87848765) has the molecular formula C30H29FN2O6S and a molecular weight of 564.64 g/mol. Its IUPAC name is 1-[6-[(4-fluorophenyl)methylcarbamoyl]-4,5-bis(phenylmethoxy)-2-pyridinyl]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[6-[(4-fluorophenyl)methylcarbamoyl]-4,5-bis(phenylmethoxy)-2-pyridinyl]ethyl methanesulfonate
PubChem CID87848765
Molecular FormulaC30H29FN2O6S
Molecular Weight564.64 g/mol
Exact Mass564.17
IUPAC Name1-[6-[(4-fluorophenyl)methylcarbamoyl]-4,5-bis(phenylmethoxy)-2-pyridinyl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(C(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C30H29FN2O6S/c1-21(39-40(2,35)36)26-17-27(37-19-23-9-5-3-6-10-23)29(38-20-24-11-7-4-8-12-24)28(33-26)30(34)32-18-22-13-15-25(31)16-14-22/h3-17,21H,18-20H2,1-2H3,(H,32,34)
InChIKeyXMRKXNAXCJESFV-UHFFFAOYSA-N
XLogP5.35
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyridine-2-carboxamide
CID 69477753
N-[(4-fluorophenyl)methyl]-2-phenylmethoxyquinoline-4-carboxamide
CID 22578001
7-bromo-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
CID 59392913
5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1H-pyridine-2-carboxylic acid
CID 59600570
5-N-[(4-fluorophenyl)methyl]-3-methoxy-2-N-methyl-4-phenylmethoxypyridine-2,5-dicarboxamide
CID 71482107
N-benzyl-2-[[4-[[2-(benzylcarbamoyl)phenoxy]methyl]phenyl]methoxy]benzamide
CID 101339913
3,5-dimethoxy-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-phenylmethoxybenzamide
CID 38123236
N-[(4-fluorophenyl)methyl]-2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46003156
acetamide;N-[(4-fluorophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 143478015
N-[(4-fluorophenyl)methyl]-3-(methoxymethoxy)-2-phenylmethoxypyridine-4-carboxamide
CID 69476732
N-[(4-fluorophenyl)methyl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7478807
2-[(4-fluorophenyl)methoxy]-N-(pyridin-3-ylmethyl)benzamide
CID 8851794

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-fluorophenyl)methylcarbamoyl]-4,5-bis(phenylmethoxy)-2-pyridinyl]ethyl methanesulfonate?
The IUPAC name of 1-[6-[(4-fluorophenyl)methylcarbamoyl]-4,5-bis(phenylmethoxy)-2-pyridinyl]ethyl methanesulfonate (CID 87848765) is 1-[6-[(4-fluorophenyl)methylcarbamoyl]-4,5-bis(phenylmethoxy)-2-pyridinyl]ethyl methanesulfonate.
What is the SMILES notation for 1-[6-[(4-fluorophenyl)methylcarbamoyl]-4,5-bis(phenylmethoxy)-2-pyridinyl]ethyl methanesulfonate?
The canonical SMILES for 1-[6-[(4-fluorophenyl)methylcarbamoyl]-4,5-bis(phenylmethoxy)-2-pyridinyl]ethyl methanesulfonate is CC(OS(C)(=O)=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(C(=O)NCc2ccc(F)cc2)n1.
What is the InChIKey of 1-[6-[(4-fluorophenyl)methylcarbamoyl]-4,5-bis(phenylmethoxy)-2-pyridinyl]ethyl methanesulfonate?
The InChIKey is XMRKXNAXCJESFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O6S/c1-21(39-40(2,35)36)26-17-27(37-19-23-9-5-3-6-10-23)29(38-20-24-11-7-4-8-12-24)28(33-26)30(34)32-18-22-13-15-25(31)16-14-22/h3-17,21H,18-20H2,1-2H3,(H,32,34).
What are the key properties of 1-[6-[(4-fluorophenyl)methylcarbamoyl]-4,5-bis(phenylmethoxy)-2-pyridinyl]ethyl methanesulfonate?
1-[6-[(4-fluorophenyl)methylcarbamoyl]-4,5-bis(phenylmethoxy)-2-pyridinyl]ethyl methanesulfonate has a molecular weight of 564.64 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-fluorophenyl)methylcarbamoyl]-4,5-bis(phenylmethoxy)-2-pyridinyl]ethyl methanesulfonate is sourced from PubChem (CID 87848765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).