(2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide

C31H30F5N3O6S — CID 135257699

IUPAC(2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NO)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C31H30F5N3O6S/c32-24-25(33)27(35)29(28(36)26(24)34)46(44,45)39-14-4-7-22(39)31(42)38(20-12-13-21(23(40)15-20)30(41)37-43)16-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h8-13,15,18,22,40,43H,1-7,14,16H2,(H,37,41)/t22-/m1/s1
InChIKeyMHKULWPFXFEECH-JOCHJYFZSA-N
MW667.65 g/mol
LogP5.64
Rot. Bonds8

About (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 135257699) has the molecular formula C31H30F5N3O6S and a molecular weight of 667.65 g/mol. Its IUPAC name is (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID135257699
Molecular FormulaC31H30F5N3O6S
Molecular Weight667.65 g/mol
Exact Mass667.18
IUPAC Name(2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NO)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C31H30F5N3O6S/c32-24-25(33)27(35)29(28(36)26(24)34)46(44,45)39-14-4-7-22(39)31(42)38(20-12-13-21(23(40)15-20)30(41)37-43)16-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h8-13,15,18,22,40,43H,1-7,14,16H2,(H,37,41)/t22-/m1/s1
InChIKeyMHKULWPFXFEECH-JOCHJYFZSA-N
XLogP5.64
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.65
LogP ≤ 55.64
H-Bond Donors ≤ 53
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-cyclopentylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-2-hydroxybenzoic acid
CID 135257590
(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
4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
CID 135257551
(2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide
CID 135242151
(2R)-N-(4-carbamoyl-3-hydroxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylazetidine-2-carboxamide
CID 158172632
4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidine-3-carbonyl]amino]-2-hydroxybenzoic acid
CID 135257763
4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid
CID 135257845
4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,3,5,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
CID 73334352
N-[(4-cyclohexylphenyl)methyl]-N-(5-fluoro-1H-indazol-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 153301544
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
4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
CID 135242277

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 135257699) is (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NO)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O.
What is the InChIKey of (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is MHKULWPFXFEECH-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H30F5N3O6S/c32-24-25(33)27(35)29(28(36)26(24)34)46(44,45)39-14-4-7-22(39)31(42)38(20-12-13-21(23(40)15-20)30(41)37-43)16-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h8-13,15,18,22,40,43H,1-7,14,16H2,(H,37,41)/t22-/m1/s1.
What are the key properties of (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 667.65 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 135257699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).