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

C43H39F5N4O6S — CID 153301491

IUPACN-[(5-cyclohexyl-2-pyridinyl)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)cn2)C(=O)C2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1OCc1ccccc1
InChIInChI=1S/C43H39F5N4O6S/c44-36-37(45)39(47)41(40(48)38(36)46)59(55,56)52-21-20-34(52)43(54)51(24-31-17-16-30(23-49-31)29-14-8-3-9-15-29)32-18-19-33(35(22-32)57-25-27-10-4-1-5-11-27)42(53)50-58-26-28-12-6-2-7-13-28/h1-2,4-7,10-13,16-19,22-23,29,34H,3,8-9,14-15,20-21,24-26H2,(H,50,53)
InChIKeyHLFVVDIOFTYKEC-UHFFFAOYSA-N
MW834.86 g/mol
LogP8.26
Rot. Bonds14

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

N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide (PubChem CID 153301491) has the molecular formula C43H39F5N4O6S and a molecular weight of 834.86 g/mol. Its IUPAC name is N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide
PubChem CID153301491
Molecular FormulaC43H39F5N4O6S
Molecular Weight834.86 g/mol
Exact Mass834.25
IUPAC NameN-[(5-cyclohexyl-2-pyridinyl)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)cn2)C(=O)C2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1OCc1ccccc1
InChIInChI=1S/C43H39F5N4O6S/c44-36-37(45)39(47)41(40(48)38(36)46)59(55,56)52-21-20-34(52)43(54)51(24-31-17-16-30(23-49-31)29-14-8-3-9-15-29)32-18-19-33(35(22-32)57-25-27-10-4-1-5-11-27)42(53)50-58-26-28-12-6-2-7-13-28/h1-2,4-7,10-13,16-19,22-23,29,34H,3,8-9,14-15,20-21,24-26H2,(H,50,53)
InChIKeyHLFVVDIOFTYKEC-UHFFFAOYSA-N
XLogP8.26
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.86
LogP ≤ 58.26
H-Bond Donors ≤ 51
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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Related Compounds

(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-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 155662179
N-(4-cyano-3-phenylmethoxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 165153011
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
(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
N-[(5-cyclohexylpyrazin-2-yl)methyl]-N-[2-fluoro-4-(phenylmethoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 135241896
N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(2-oxo-1H-pyridin-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 165152971
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 142404592
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-(1-oxo-2H-phthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide;hydrochloride
CID 163360074
4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid
CID 135241643
N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,4-difluoro-5-hydroxyphenyl)sulfonyl-N-phenylazetidine-2-carboxamide
CID 165152849

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide?
The IUPAC name of 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) is N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide.
What is the SMILES notation for N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide?
The canonical SMILES for N-[(5-cyclohexyl-2-pyridinyl)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)cn2)C(=O)C2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1OCc1ccccc1.
What is the InChIKey of N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide?
The InChIKey is HLFVVDIOFTYKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F5N4O6S/c44-36-37(45)39(47)41(40(48)38(36)46)59(55,56)52-21-20-34(52)43(54)51(24-31-17-16-30(23-49-31)29-14-8-3-9-15-29)32-18-19-33(35(22-32)57-25-27-10-4-1-5-11-27)42(53)50-58-26-28-12-6-2-7-13-28/h1-2,4-7,10-13,16-19,22-23,29,34H,3,8-9,14-15,20-21,24-26H2,(H,50,53).
What are the key properties of N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide?
N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide has a molecular weight of 834.86 g/mol, XLogP of 8.26, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide is sourced from PubChem (CID 153301491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).