(2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide

C44H40F5N3O6S — CID 135242151

IUPAC(2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide
SMILESO=C(NOCc1ccccc1)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1OCc1ccccc1
InChIInChI=1S/C44H40F5N3O6S/c45-37-38(46)40(48)42(41(49)39(37)47)59(55,56)52-23-22-35(52)44(54)51(25-28-16-18-32(19-17-28)31-14-8-3-9-15-31)33-20-21-34(36(24-33)57-26-29-10-4-1-5-11-29)43(53)50-58-27-30-12-6-2-7-13-30/h1-2,4-7,10-13,16-21,24,31,35H,3,8-9,14-15,22-23,25-27H2,(H,50,53)/t35-/m1/s1
InChIKeyLVVSEZFZYOZOHM-PGUFJCEWSA-N
MW833.88 g/mol
LogP8.87
Rot. Bonds14

About (2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide

(2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide (PubChem CID 135242151) has the molecular formula C44H40F5N3O6S and a molecular weight of 833.88 g/mol. Its IUPAC name is (2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide
PubChem CID135242151
Molecular FormulaC44H40F5N3O6S
Molecular Weight833.88 g/mol
Exact Mass833.26
IUPAC Name(2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide
SMILESO=C(NOCc1ccccc1)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1OCc1ccccc1
InChIInChI=1S/C44H40F5N3O6S/c45-37-38(46)40(48)42(41(49)39(37)47)59(55,56)52-23-22-35(52)44(54)51(25-28-16-18-32(19-17-28)31-14-8-3-9-15-31)33-20-21-34(36(24-33)57-26-29-10-4-1-5-11-29)43(53)50-58-27-30-12-6-2-7-13-30/h1-2,4-7,10-13,16-21,24,31,35H,3,8-9,14-15,22-23,25-27H2,(H,50,53)/t35-/m1/s1
InChIKeyLVVSEZFZYOZOHM-PGUFJCEWSA-N
XLogP8.87
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.88
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide
CID 153301491
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 155662179
4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride
CID 135242154
N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 165153011
4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid
CID 135257590
(2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 135257699
4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid
CID 135242312
4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,4,6-trifluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid
CID 135242268
(2S)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 135257523
(2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carboxamide;4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid;4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
CID 160643960
N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 135241896
4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
CID 135257551

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide?
The IUPAC name of (2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide (CID 135242151) is (2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide is O=C(NOCc1ccccc1)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1OCc1ccccc1.
What is the InChIKey of (2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide?
The InChIKey is LVVSEZFZYOZOHM-PGUFJCEWSA-N. The full InChI is InChI=1S/C44H40F5N3O6S/c45-37-38(46)40(48)42(41(49)39(37)47)59(55,56)52-23-22-35(52)44(54)51(25-28-16-18-32(19-17-28)31-14-8-3-9-15-31)33-20-21-34(36(24-33)57-26-29-10-4-1-5-11-29)43(53)50-58-27-30-12-6-2-7-13-30/h1-2,4-7,10-13,16-21,24,31,35H,3,8-9,14-15,22-23,25-27H2,(H,50,53)/t35-/m1/s1.
What are the key properties of (2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide?
(2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide has a molecular weight of 833.88 g/mol, XLogP of 8.87, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide is sourced from PubChem (CID 135242151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).