N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

C29H27F5N6O4S — CID 165152884

IUPACN-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESCn1ncc2cc(N(Cc3cn(C4CCCCC4)cn3)C(=O)C3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O
InChIInChI=1S/C29H27F5N6O4S/c1-37-28(41)20-8-7-19(11-16(20)12-36-37)39(14-17-13-38(15-35-17)18-5-3-2-4-6-18)29(42)21-9-10-40(21)45(43,44)27-25(33)23(31)22(30)24(32)26(27)34/h7-8,11-13,15,18,21H,2-6,9-10,14H2,1H3
InChIKeyGAIQJLKXDNALRM-UHFFFAOYSA-N
MW650.63 g/mol
LogP4.33
Rot. Bonds7

About N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 165152884) has the molecular formula C29H27F5N6O4S and a molecular weight of 650.63 g/mol. Its IUPAC name is N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
PubChem CID165152884
Molecular FormulaC29H27F5N6O4S
Molecular Weight650.63 g/mol
Exact Mass650.17
IUPAC NameN-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESCn1ncc2cc(N(Cc3cn(C4CCCCC4)cn3)C(=O)C3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O
InChIInChI=1S/C29H27F5N6O4S/c1-37-28(41)20-8-7-19(11-16(20)12-36-37)39(14-17-13-38(15-35-17)18-5-3-2-4-6-18)29(42)21-9-10-40(21)45(43,44)27-25(33)23(31)22(30)24(32)26(27)34/h7-8,11-13,15,18,21H,2-6,9-10,14H2,1H3
InChIKeyGAIQJLKXDNALRM-UHFFFAOYSA-N
XLogP4.33
TPSA110.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.63
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The IUPAC name of N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (CID 165152884) is N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.
What is the SMILES notation for N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The canonical SMILES for N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is Cn1ncc2cc(N(Cc3cn(C4CCCCC4)cn3)C(=O)C3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2c1=O.
What is the InChIKey of N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The InChIKey is GAIQJLKXDNALRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N6O4S/c1-37-28(41)20-8-7-19(11-16(20)12-36-37)39(14-17-13-38(15-35-17)18-5-3-2-4-6-18)29(42)21-9-10-40(21)45(43,44)27-25(33)23(31)22(30)24(32)26(27)34/h7-8,11-13,15,18,21H,2-6,9-10,14H2,1H3.
What are the key properties of N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 650.63 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclohexylimidazol-4-yl)methyl]-N-(2-methyl-1-oxophthalazin-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 165152884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).