N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

C36H31F5N4O4S — CID 165153011

About N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 165153011) has the molecular formula C36H31F5N4O4S and a molecular weight of 710.73 g/mol. Its IUPAC name is N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
• PubChem CID: 165153011
• Molecular Formula: C36H31F5N4O4S
• Molecular Weight: 710.73 g/mol
• Exact Mass: 710.20
• IUPAC Name: N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
• SMILES: N#Cc1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)C2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1OCc1ccccc1
• InChI: InChI=1S/C36H31F5N4O4S/c37-30-31(38)33(40)35(34(41)32(30)39)50(47,48)45-16-15-28(45)36(46)44(20-26-13-11-25(19-43-26)23-9-5-2-6-10-23)27-14-12-24(18-42)29(17-27)49-21-22-7-3-1-4-8-22/h1,3-4,7-8,11-14,17,19,23,28H,2,5-6,9-10,15-16,20-21H2
• InChIKey: GKUZGPYGIQOIJP-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 103.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.73
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

The IUPAC name of N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (CID 165153011) is N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

What is the SMILES notation for N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

The canonical SMILES for N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is N#Cc1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)C2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1OCc1ccccc1.

What is the InChIKey of N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

The InChIKey is GKUZGPYGIQOIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F5N4O4S/c37-30-31(38)33(40)35(34(41)32(30)39)50(47,48)45-16-15-28(45)36(46)44(20-26-13-11-25(19-43-26)23-9-5-2-6-10-23)27-14-12-24(18-42)29(17-27)49-21-22-7-3-1-4-8-22/h1,3-4,7-8,11-14,17,19,23,28H,2,5-6,9-10,15-16,20-21H2.

What are the key properties of N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 710.73 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 165153011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).