4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(4-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(3-hydroxyphenyl)-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carboxamide;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C92H94F8N10O14S3 — CID 167613112

About 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(4-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(3-hydroxyphenyl)-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carboxamide;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(4-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(3-hydroxyphenyl)-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carboxamide;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 167613112) has the molecular formula C92H94F8N10O14S3 and a molecular weight of 1812.00 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(4-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(3-hydroxyphenyl)-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carboxamide;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(4-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(3-hydroxyphenyl)-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carboxamide;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 167613112
• Molecular Formula: C92H94F8N10O14S3
• Molecular Weight: 1812.00 g/mol
• Exact Mass: 1810.60
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(4-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(3-hydroxyphenyl)-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carboxamide;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: Cc1c(F)c(F)c(F)c(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cn2)c2cccc(O)c2)c1F.Cc1c(F)c(F)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cn2)c2ccc3c(=O)[nH]ncc3c2)c(F)c1F.Cc1ccc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
• InChI: InChI=1S/C32H31F4N5O4S.C31H34N2O6S.C29H29F4N3O4S/c1-18-26(33)28(35)30(29(36)27(18)34)46(44,45)41-13-5-8-25(41)32(43)40(23-11-12-24-21(14-23)16-38-39-31(24)42)17-22-10-9-20(15-37-22)19-6-3-2-4-7-19;1-21-7-14-26(15-8-21)40(38,39)33-18-17-28(33)30(35)32(25-13-16-27(31(36)37)29(34)19-25)20-22-9-11-24(12-10-22)23-5-3-2-4-6-23;1-17-24(30)26(32)27(33)28(25(17)31)41(39,40)36-13-12-23(36)29(38)35(21-8-5-9-22(37)14-21)16-20-11-10-19(15-34-20)18-6-3-2-4-7-18/h9-12,14-16,19,25H,2-8,13,17H2,1H3,(H,39,42);7-16,19,23,28,34H,2-6,17-18,20H2,1H3,(H,36,37);5,8-11,14-15,18,23,37H,2-4,6-7,12-13,16H2,1H3/t25-;28-;23-/m111/s1
• InChIKey: LISLOXAEKRPOJS-JJOQPPQYSA-N
• XLogP: 16.76
• TPSA: 322.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1812.00
LogP ≤ 5	16.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(4-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(3-hydroxyphenyl)-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carboxamide;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(4-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(3-hydroxyphenyl)-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carboxamide;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 167613112) is 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(4-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(3-hydroxyphenyl)-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carboxamide;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(4-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(3-hydroxyphenyl)-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carboxamide;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(4-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(3-hydroxyphenyl)-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carboxamide;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1c(F)c(F)c(F)c(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cn2)c2cccc(O)c2)c1F.Cc1c(F)c(F)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cn2)c2ccc3c(=O)[nH]ncc3c2)c(F)c1F.Cc1ccc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1.

What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(4-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(3-hydroxyphenyl)-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carboxamide;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?

The InChIKey is LISLOXAEKRPOJS-JJOQPPQYSA-N. The full InChI is InChI=1S/C32H31F4N5O4S.C31H34N2O6S.C29H29F4N3O4S/c1-18-26(33)28(35)30(29(36)27(18)34)46(44,45)41-13-5-8-25(41)32(43)40(23-11-12-24-21(14-23)16-38-39-31(24)42)17-22-10-9-20(15-37-22)19-6-3-2-4-7-19;1-21-7-14-26(15-8-21)40(38,39)33-18-17-28(33)30(35)32(25-13-16-27(31(36)37)29(34)19-25)20-22-9-11-24(12-10-22)23-5-3-2-4-6-23;1-17-24(30)26(32)27(33)28(25(17)31)41(39,40)36-13-12-23(36)29(38)35(21-8-5-9-22(37)14-21)16-20-11-10-19(15-34-20)18-6-3-2-4-7-18/h9-12,14-16,19,25H,2-8,13,17H2,1H3,(H,39,42);7-16,19,23,28,34H,2-6,17-18,20H2,1H3,(H,36,37);5,8-11,14-15,18,23,37H,2-4,6-7,12-13,16H2,1H3/t25-;28-;23-/m111/s1.

What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(4-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(3-hydroxyphenyl)-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carboxamide;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?

4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(4-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(3-hydroxyphenyl)-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carboxamide;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 1812.00 g/mol, XLogP of 16.76, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(4-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(3-hydroxyphenyl)-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carboxamide;(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 167613112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).