1-[5-(hydroxymethyl)-2-methylphenyl]-3-[1-(1H-imidazol-5-yl)ethenyl]-2-[(3,4,5-trifluorophenyl)methyl]guanidine

C21H20F3N5O — CID 145412201

IUPAC1-[5-(hydroxymethyl)-2-methylphenyl]-3-[1-(1H-imidazol-5-yl)ethenyl]-2-[(3,4,5-trifluorophenyl)methyl]guanidine
SMILESC=C(N/C(=N\Cc1cc(F)c(F)c(F)c1)Nc1cc(CO)ccc1C)c1cnc[nH]1
InChIInChI=1S/C21H20F3N5O/c1-12-3-4-14(10-30)7-18(12)29-21(28-13(2)19-9-25-11-27-19)26-8-15-5-16(22)20(24)17(23)6-15/h3-7,9,11,30H,2,8,10H2,1H3,(H,25,27)(H2,26,28,29)
InChIKeyVCTYUNQJDROKOG-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.86
Rot. Bonds6

About 1-[5-(hydroxymethyl)-2-methylphenyl]-3-[1-(1H-imidazol-5-yl)ethenyl]-2-[(3,4,5-trifluorophenyl)methyl]guanidine

1-[5-(hydroxymethyl)-2-methylphenyl]-3-[1-(1H-imidazol-5-yl)ethenyl]-2-[(3,4,5-trifluorophenyl)methyl]guanidine (PubChem CID 145412201) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-2-methylphenyl]-3-[1-(1H-imidazol-5-yl)ethenyl]-2-[(3,4,5-trifluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-2-methylphenyl]-3-[1-(1H-imidazol-5-yl)ethenyl]-2-[(3,4,5-trifluorophenyl)methyl]guanidine
PubChem CID145412201
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name1-[5-(hydroxymethyl)-2-methylphenyl]-3-[1-(1H-imidazol-5-yl)ethenyl]-2-[(3,4,5-trifluorophenyl)methyl]guanidine
SMILESC=C(N/C(=N\Cc1cc(F)c(F)c(F)c1)Nc1cc(CO)ccc1C)c1cnc[nH]1
InChIInChI=1S/C21H20F3N5O/c1-12-3-4-14(10-30)7-18(12)29-21(28-13(2)19-9-25-11-27-19)26-8-15-5-16(22)20(24)17(23)6-15/h3-7,9,11,30H,2,8,10H2,1H3,(H,25,27)(H2,26,28,29)
InChIKeyVCTYUNQJDROKOG-UHFFFAOYSA-N
XLogP3.86
TPSA85.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)-2-methylphenyl]-3-[1-(1H-imidazol-5-yl)ethenyl]-2-[(3,4,5-trifluorophenyl)methyl]guanidine?
The IUPAC name of 1-[5-(hydroxymethyl)-2-methylphenyl]-3-[1-(1H-imidazol-5-yl)ethenyl]-2-[(3,4,5-trifluorophenyl)methyl]guanidine (CID 145412201) is 1-[5-(hydroxymethyl)-2-methylphenyl]-3-[1-(1H-imidazol-5-yl)ethenyl]-2-[(3,4,5-trifluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-[5-(hydroxymethyl)-2-methylphenyl]-3-[1-(1H-imidazol-5-yl)ethenyl]-2-[(3,4,5-trifluorophenyl)methyl]guanidine?
The canonical SMILES for 1-[5-(hydroxymethyl)-2-methylphenyl]-3-[1-(1H-imidazol-5-yl)ethenyl]-2-[(3,4,5-trifluorophenyl)methyl]guanidine is C=C(N/C(=N\Cc1cc(F)c(F)c(F)c1)Nc1cc(CO)ccc1C)c1cnc[nH]1.
What is the InChIKey of 1-[5-(hydroxymethyl)-2-methylphenyl]-3-[1-(1H-imidazol-5-yl)ethenyl]-2-[(3,4,5-trifluorophenyl)methyl]guanidine?
The InChIKey is VCTYUNQJDROKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-12-3-4-14(10-30)7-18(12)29-21(28-13(2)19-9-25-11-27-19)26-8-15-5-16(22)20(24)17(23)6-15/h3-7,9,11,30H,2,8,10H2,1H3,(H,25,27)(H2,26,28,29).
What are the key properties of 1-[5-(hydroxymethyl)-2-methylphenyl]-3-[1-(1H-imidazol-5-yl)ethenyl]-2-[(3,4,5-trifluorophenyl)methyl]guanidine?
1-[5-(hydroxymethyl)-2-methylphenyl]-3-[1-(1H-imidazol-5-yl)ethenyl]-2-[(3,4,5-trifluorophenyl)methyl]guanidine has a molecular weight of 415.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)-2-methylphenyl]-3-[1-(1H-imidazol-5-yl)ethenyl]-2-[(3,4,5-trifluorophenyl)methyl]guanidine is sourced from PubChem (CID 145412201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).