(1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine

C23H27F3N4O — CID 99782746

IUPAC(1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCCCCCCOc1ccc(CN[C@H](c2cccc(C(F)(F)F)c2)c2ncn[nH]2)cc1
InChIInChI=1S/C23H27F3N4O/c1-2-3-4-5-13-31-20-11-9-17(10-12-20)15-27-21(22-28-16-29-30-22)18-7-6-8-19(14-18)23(24,25)26/h6-12,14,16,21,27H,2-5,13,15H2,1H3,(H,28,29,30)/t21-/m1/s1
InChIKeyLOQZCIXDNYJZAR-OAQYLSRUSA-N
MW432.49 g/mol
LogP5.66
Rot. Bonds11

About (1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine

(1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 99782746) has the molecular formula C23H27F3N4O and a molecular weight of 432.49 g/mol. Its IUPAC name is (1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name(1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine
PubChem CID99782746
Molecular FormulaC23H27F3N4O
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Name(1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCCCCCCOc1ccc(CN[C@H](c2cccc(C(F)(F)F)c2)c2ncn[nH]2)cc1
InChIInChI=1S/C23H27F3N4O/c1-2-3-4-5-13-31-20-11-9-17(10-12-20)15-27-21(22-28-16-29-30-22)18-7-6-8-19(14-18)23(24,25)26/h6-12,14,16,21,27H,2-5,13,15H2,1H3,(H,28,29,30)/t21-/m1/s1
InChIKeyLOQZCIXDNYJZAR-OAQYLSRUSA-N
XLogP5.66
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine with MolForge

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Related Compounds

1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea
CID 166234162
N-ethyl-1-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 65360501
N-[1H-1,2,4-triazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 65360853
N-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360258
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
N-[(R)-1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 124888347
N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360196
N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547531
3-hydroxy-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 167895138
N-methyl-1-[3-(trifluoromethyl)phenyl]nonan-1-amine
CID 63414431
N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360528
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of (1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine (CID 99782746) is (1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for (1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for (1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine is CCCCCCOc1ccc(CN[C@H](c2cccc(C(F)(F)F)c2)c2ncn[nH]2)cc1.
What is the InChIKey of (1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is LOQZCIXDNYJZAR-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27F3N4O/c1-2-3-4-5-13-31-20-11-9-17(10-12-20)15-27-21(22-28-16-29-30-22)18-7-6-8-19(14-18)23(24,25)26/h6-12,14,16,21,27H,2-5,13,15H2,1H3,(H,28,29,30)/t21-/m1/s1.
What are the key properties of (1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine?
(1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 432.49 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 99782746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).