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

C30H29F5N4O6S — CID 135242115

IUPAC(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESCONC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C30H29F5N4O6S/c1-45-37-29(41)20-10-9-19(13-22(20)40)38(15-18-8-7-17(14-36-18)16-5-3-2-4-6-16)30(42)21-11-12-39(21)46(43,44)28-26(34)24(32)23(31)25(33)27(28)35/h7-10,13-14,16,21,40H,2-6,11-12,15H2,1H3,(H,37,41)/t21-/m1/s1
InChIKeyXAEGGAXKSSKHBI-OAQYLSRUSA-N
MW668.64 g/mol
LogP4.82
Rot. Bonds9

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

(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 135242115) has the molecular formula C30H29F5N4O6S and a molecular weight of 668.64 g/mol. Its IUPAC name is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methoxycarbamoyl)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-(methoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
PubChem CID135242115
Molecular FormulaC30H29F5N4O6S
Molecular Weight668.64 g/mol
Exact Mass668.17
IUPAC Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESCONC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C30H29F5N4O6S/c1-45-37-29(41)20-10-9-19(13-22(20)40)38(15-18-8-7-17(14-36-18)16-5-3-2-4-6-16)30(42)21-11-12-39(21)46(43,44)28-26(34)24(32)23(31)25(33)27(28)35/h7-10,13-14,16,21,40H,2-6,11-12,15H2,1H3,(H,37,41)/t21-/m1/s1
InChIKeyXAEGGAXKSSKHBI-OAQYLSRUSA-N
XLogP4.82
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.64
LogP ≤ 54.82
H-Bond Donors ≤ 52
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': '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-(methoxycarbamoyl)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-(methoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (CID 135242115) is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methoxycarbamoyl)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-(methoxycarbamoyl)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-(methoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is CONC(=O)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-(methoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The InChIKey is XAEGGAXKSSKHBI-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H29F5N4O6S/c1-45-37-29(41)20-10-9-19(13-22(20)40)38(15-18-8-7-17(14-36-18)16-5-3-2-4-6-16)30(42)21-11-12-39(21)46(43,44)28-26(34)24(32)23(31)25(33)27(28)35/h7-10,13-14,16,21,40H,2-6,11-12,15H2,1H3,(H,37,41)/t21-/m1/s1.
What are the key properties of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 668.64 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 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-(methoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 135242115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).