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

C29H27F5N4O6S — CID 135241818

IUPAC(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESO=C(NO)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C29H27F5N4O6S/c30-22-23(31)25(33)27(26(34)24(22)32)45(43,44)38-11-10-20(38)29(41)37(18-8-9-19(21(39)12-18)28(40)36-42)14-17-7-6-16(13-35-17)15-4-2-1-3-5-15/h6-9,12-13,15,20,39,42H,1-5,10-11,14H2,(H,36,40)/t20-/m1/s1
InChIKeyLLPGZWIIGINNHR-HXUWFJFHSA-N
MW654.61 g/mol
LogP4.65
Rot. Bonds8

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

(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 135241818) has the molecular formula C29H27F5N4O6S and a molecular weight of 654.61 g/mol. Its IUPAC name is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
PubChem CID135241818
Molecular FormulaC29H27F5N4O6S
Molecular Weight654.61 g/mol
Exact Mass654.16
IUPAC Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESO=C(NO)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C29H27F5N4O6S/c30-22-23(31)25(33)27(26(34)24(22)32)45(43,44)38-11-10-20(38)29(41)37(18-8-9-19(21(39)12-18)28(40)36-42)14-17-7-6-16(13-35-17)15-4-2-1-3-5-15/h6-9,12-13,15,20,39,42H,1-5,10-11,14H2,(H,36,40)/t20-/m1/s1
InChIKeyLLPGZWIIGINNHR-HXUWFJFHSA-N
XLogP4.65
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.61
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (CID 135241818) is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is O=C(NO)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O.
What is the InChIKey of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The InChIKey is LLPGZWIIGINNHR-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H27F5N4O6S/c30-22-23(31)25(33)27(26(34)24(22)32)45(43,44)38-11-10-20(38)29(41)37(18-8-9-19(21(39)12-18)28(40)36-42)14-17-7-6-16(13-35-17)15-4-2-1-3-5-15/h6-9,12-13,15,20,39,42H,1-5,10-11,14H2,(H,36,40)/t20-/m1/s1.
What are the key properties of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 654.61 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 135241818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).