4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine

C33H37FN6O5S — CID 162366063

IUPAC4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine
SMILESO=C(NCc1cccc(OS(=O)(=O)F)c1)c1cccc(NCc2nnc(-c3ccncc3)n2CCCOC2CC/C=C\CCC2)c1
InChIInChI=1S/C33H37FN6O5S/c34-46(42,43)45-30-14-6-9-25(21-30)23-37-33(41)27-10-7-11-28(22-27)36-24-31-38-39-32(26-15-17-35-18-16-26)40(31)19-8-20-44-29-12-4-2-1-3-5-13-29/h1-2,6-7,9-11,14-18,21-22,29,36H,3-5,8,12-13,19-20,23-24H2,(H,37,41)/b2-1-
InChIKeyCMWZLCCHFGBICT-UPHRSURJSA-N
MW648.76 g/mol
LogP5.77
Rot. Bonds14

About 4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine

4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 162366063) has the molecular formula C33H37FN6O5S and a molecular weight of 648.76 g/mol. Its IUPAC name is 4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID162366063
Molecular FormulaC33H37FN6O5S
Molecular Weight648.76 g/mol
Exact Mass648.25
IUPAC Name4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine
SMILESO=C(NCc1cccc(OS(=O)(=O)F)c1)c1cccc(NCc2nnc(-c3ccncc3)n2CCCOC2CC/C=C\CCC2)c1
InChIInChI=1S/C33H37FN6O5S/c34-46(42,43)45-30-14-6-9-25(21-30)23-37-33(41)27-10-7-11-28(22-27)36-24-31-38-39-32(26-15-17-35-18-16-26)40(31)19-8-20-44-29-12-4-2-1-3-5-13-29/h1-2,6-7,9-11,14-18,21-22,29,36H,3-5,8,12-13,19-20,23-24H2,(H,37,41)/b2-1-
InChIKeyCMWZLCCHFGBICT-UPHRSURJSA-N
XLogP5.77
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide
CID 167305000
N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 166874862
4-[5-[[3-[(3-ethynyl-5-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1H-1,2,4-triazol-3-yl]pyridine
CID 162366189
N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 162365893
N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
CID 142337904
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167192524
3-(cyclohexanecarbonylamino)-N-[(3-methoxyphenyl)methyl]benzamide
CID 39906130
N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2,2-dimethylpropanoylamino)benzamide
CID 55659133
(2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167304630
N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166874876
4-pyridin-4-yl-N-[[3-[[(1S,5R)-1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]methyl]benzamide
CID 12000921
N-[(2-methoxy-3-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579062

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine (CID 162366063) is 4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine is O=C(NCc1cccc(OS(=O)(=O)F)c1)c1cccc(NCc2nnc(-c3ccncc3)n2CCCOC2CC/C=C\CCC2)c1.
What is the InChIKey of 4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is CMWZLCCHFGBICT-UPHRSURJSA-N. The full InChI is InChI=1S/C33H37FN6O5S/c34-46(42,43)45-30-14-6-9-25(21-30)23-37-33(41)27-10-7-11-28(22-27)36-24-31-38-39-32(26-15-17-35-18-16-26)40(31)19-8-20-44-29-12-4-2-1-3-5-13-29/h1-2,6-7,9-11,14-18,21-22,29,36H,3-5,8,12-13,19-20,23-24H2,(H,37,41)/b2-1-.
What are the key properties of 4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine?
4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 648.76 g/mol, XLogP of 5.77, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 162366063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).