N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide

C36H43FN6O5 — CID 155312093

IUPACN-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCCc1c(-c2cccc(-c3cccc(NC(=O)c4nn(C)c(=O)n(C)c4=O)c3C)c2C)cc(F)c(CNCC(C)(C)C(N)=O)c1OC
InChIInChI=1S/C36H43FN6O5/c1-9-12-25-26(17-28(37)27(31(25)48-8)18-39-19-36(4,5)34(38)46)23-14-10-13-22(20(23)2)24-15-11-16-29(21(24)3)40-32(44)30-33(45)42(6)35(47)43(7)41-30/h10-11,13-17,39H,9,12,18-19H2,1-8H3,(H2,38,46)(H,40,44)
InChIKeyNKCJEWDVKUVHMV-UHFFFAOYSA-N
MW658.78 g/mol
LogP4.38
Rot. Bonds12

About N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide

N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 155312093) has the molecular formula C36H43FN6O5 and a molecular weight of 658.78 g/mol. Its IUPAC name is N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID155312093
Molecular FormulaC36H43FN6O5
Molecular Weight658.78 g/mol
Exact Mass658.33
IUPAC NameN-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCCc1c(-c2cccc(-c3cccc(NC(=O)c4nn(C)c(=O)n(C)c4=O)c3C)c2C)cc(F)c(CNCC(C)(C)C(N)=O)c1OC
InChIInChI=1S/C36H43FN6O5/c1-9-12-25-26(17-28(37)27(31(25)48-8)18-39-19-36(4,5)34(38)46)23-14-10-13-22(20(23)2)24-15-11-16-29(21(24)3)40-32(44)30-33(45)42(6)35(47)43(7)41-30/h10-11,13-17,39H,9,12,18-19H2,1-8H3,(H2,38,46)(H,40,44)
InChIKeyNKCJEWDVKUVHMV-UHFFFAOYSA-N
XLogP4.38
TPSA150.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.78
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 155312093) is N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is CCCc1c(-c2cccc(-c3cccc(NC(=O)c4nn(C)c(=O)n(C)c4=O)c3C)c2C)cc(F)c(CNCC(C)(C)C(N)=O)c1OC.
What is the InChIKey of N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is NKCJEWDVKUVHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN6O5/c1-9-12-25-26(17-28(37)27(31(25)48-8)18-39-19-36(4,5)34(38)46)23-14-10-13-22(20(23)2)24-15-11-16-29(21(24)3)40-32(44)30-33(45)42(6)35(47)43(7)41-30/h10-11,13-17,39H,9,12,18-19H2,1-8H3,(H2,38,46)(H,40,44).
What are the key properties of N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 658.78 g/mol, XLogP of 4.38, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-5-fluoro-3-methoxy-2-propylphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 155312093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).