N-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide

C23H25F2N5O5 — CID 156646415

IUPACN-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide
SMILESCC1=C(/c2ccc(NC(=O)C(O)c3cc(F)cc(F)c3)cc2C)NC(C(O)(O)O)N/C=C/N=C\1N
InChIInChI=1S/C23H25F2N5O5/c1-11-7-16(29-21(32)19(31)13-8-14(24)10-15(25)9-13)3-4-17(11)18-12(2)20(26)27-5-6-28-22(30-18)23(33,34)35/h3-10,19,22,28,30-31,33-35H,1-2H3,(H2,26,27)(H,29,32)/b6-5+,18-12+
InChIKeyBZMNLMMYDYGWRI-YADWXFRQSA-N
MW489.48 g/mol
LogP0.65
Rot. Bonds5

About N-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide

N-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide (PubChem CID 156646415) has the molecular formula C23H25F2N5O5 and a molecular weight of 489.48 g/mol. Its IUPAC name is N-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide
PubChem CID156646415
Molecular FormulaC23H25F2N5O5
Molecular Weight489.48 g/mol
Exact Mass489.18
IUPAC NameN-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide
SMILESCC1=C(/c2ccc(NC(=O)C(O)c3cc(F)cc(F)c3)cc2C)NC(C(O)(O)O)N/C=C/N=C\1N
InChIInChI=1S/C23H25F2N5O5/c1-11-7-16(29-21(32)19(31)13-8-14(24)10-15(25)9-13)3-4-17(11)18-12(2)20(26)27-5-6-28-22(30-18)23(33,34)35/h3-10,19,22,28,30-31,33-35H,1-2H3,(H2,26,27)(H,29,32)/b6-5+,18-12+
InChIKeyBZMNLMMYDYGWRI-YADWXFRQSA-N
XLogP0.65
TPSA172.46 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 50.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide?
The IUPAC name of N-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide (CID 156646415) is N-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide.
What is the SMILES notation for N-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide?
The canonical SMILES for N-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide is CC1=C(/c2ccc(NC(=O)C(O)c3cc(F)cc(F)c3)cc2C)NC(C(O)(O)O)N/C=C/N=C\1N.
What is the InChIKey of N-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide?
The InChIKey is BZMNLMMYDYGWRI-YADWXFRQSA-N. The full InChI is InChI=1S/C23H25F2N5O5/c1-11-7-16(29-21(32)19(31)13-8-14(24)10-15(25)9-13)3-4-17(11)18-12(2)20(26)27-5-6-28-22(30-18)23(33,34)35/h3-10,19,22,28,30-31,33-35H,1-2H3,(H2,26,27)(H,29,32)/b6-5+,18-12+.
What are the key properties of N-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide?
N-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide has a molecular weight of 489.48 g/mol, XLogP of 0.65, 5 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4Z,8E)-7-amino-8-methyl-2-(trihydroxymethyl)-2,3-dihydro-1H-1,3,6-triazonin-9-yl]-3-methylphenyl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide is sourced from PubChem (CID 156646415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).