N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide

C27H30F2N6O2S — CID 118540883

IUPACN-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
SMILESCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C27H30F2N6O2S/c1-34-24(17-23-19-10-7-8-11-20(19)26(37)35(2)33-23)31-32-27(34)38-15-9-5-3-4-6-12-25(36)30-22-14-13-18(28)16-21(22)29/h7-8,10-11,13-14,16H,3-6,9,12,15,17H2,1-2H3,(H,30,36)
InChIKeyIWVPIFYYFPAOAO-UHFFFAOYSA-N
MW540.64 g/mol
LogP5.00
Rot. Bonds12

About N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide

N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide (PubChem CID 118540883) has the molecular formula C27H30F2N6O2S and a molecular weight of 540.64 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
PubChem CID118540883
Molecular FormulaC27H30F2N6O2S
Molecular Weight540.64 g/mol
Exact Mass540.21
IUPAC NameN-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
SMILESCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C27H30F2N6O2S/c1-34-24(17-23-19-10-7-8-11-20(19)26(37)35(2)33-23)31-32-27(34)38-15-9-5-3-4-6-12-25(36)30-22-14-13-18(28)16-21(22)29/h7-8,10-11,13-14,16H,3-6,9,12,15,17H2,1-2H3,(H,30,36)
InChIKeyIWVPIFYYFPAOAO-UHFFFAOYSA-N
XLogP5.00
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?
The IUPAC name of N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide (CID 118540883) is N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide is Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?
The InChIKey is IWVPIFYYFPAOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O2S/c1-34-24(17-23-19-10-7-8-11-20(19)26(37)35(2)33-23)31-32-27(34)38-15-9-5-3-4-6-12-25(36)30-22-14-13-18(28)16-21(22)29/h7-8,10-11,13-14,16H,3-6,9,12,15,17H2,1-2H3,(H,30,36).
What are the key properties of N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?
N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide has a molecular weight of 540.64 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide is sourced from PubChem (CID 118540883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).