benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate

C46H43F5N2O6S — CID 175038901

About benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate

benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate (PubChem CID 175038901) has the molecular formula C46H43F5N2O6S and a molecular weight of 846.92 g/mol. Its IUPAC name is benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate
• PubChem CID: 175038901
• Molecular Formula: C46H43F5N2O6S
• Molecular Weight: 846.92 g/mol
• Exact Mass: 846.28
• IUPAC Name: benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate
• SMILES: O=C(OCc1ccccc1)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@]2(OCc3ccccc3)CCCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
• InChI: InChI=1S/C46H43F5N2O6S/c47-38-39(48)41(50)43(42(51)40(38)49)60(56,57)53-27-11-10-26-46(53,59-30-33-14-6-2-7-15-33)45(55)52(28-31-18-20-35(21-19-31)34-16-8-3-9-17-34)37-24-22-36(23-25-37)44(54)58-29-32-12-4-1-5-13-32/h1-2,4-7,12-15,18-25,34H,3,8-11,16-17,26-30H2/t46-/m1/s1
• InChIKey: YXWNRQMTCBIPMP-YACUFSJGSA-N
• XLogP: 10.11
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.92
LogP ≤ 5	10.11
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 benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate?

The IUPAC name of benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate (CID 175038901) is benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate.

What is the SMILES notation for benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate?

The canonical SMILES for benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate is O=C(OCc1ccccc1)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@]2(OCc3ccccc3)CCCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.

What is the InChIKey of benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate?

The InChIKey is YXWNRQMTCBIPMP-YACUFSJGSA-N. The full InChI is InChI=1S/C46H43F5N2O6S/c47-38-39(48)41(50)43(42(51)40(38)49)60(56,57)53-27-11-10-26-46(53,59-30-33-14-6-2-7-15-33)45(55)52(28-31-18-20-35(21-19-31)34-16-8-3-9-17-34)37-24-22-36(23-25-37)44(54)58-29-32-12-4-1-5-13-32/h1-2,4-7,12-15,18-25,34H,3,8-11,16-17,26-30H2/t46-/m1/s1.

What are the key properties of benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate?

benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate has a molecular weight of 846.92 g/mol, XLogP of 10.11, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 175038901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).