2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol

C25H29F2N7O — CID 46174805

IUPAC2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1ccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C(C)C)nn2)cc1
InChIInChI=1S/C25H29F2N7O/c1-18(2)32(12-22-13-33(31-30-22)11-20-6-4-19(3)5-7-20)14-25(35,15-34-17-28-16-29-34)23-9-8-21(26)10-24(23)27/h4-10,13,16-18,35H,11-12,14-15H2,1-3H3
InChIKeyCEAICBNEXQLLFF-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.30
Rot. Bonds10

About 2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 46174805) has the molecular formula C25H29F2N7O and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID46174805
Molecular FormulaC25H29F2N7O
Molecular Weight481.55 g/mol
Exact Mass481.24
IUPAC Name2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1ccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C(C)C)nn2)cc1
InChIInChI=1S/C25H29F2N7O/c1-18(2)32(12-22-13-33(31-30-22)11-20-6-4-19(3)5-7-20)14-25(35,15-34-17-28-16-29-34)23-9-8-21(26)10-24(23)27/h4-10,13,16-18,35H,11-12,14-15H2,1-3H3
InChIKeyCEAICBNEXQLLFF-UHFFFAOYSA-N
XLogP3.30
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol with MolForge

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Related Compounds

2-(2,4-difluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46174750
1-[[1-[(3-bromophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46945451
1-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46946459
2-(2,4-difluorophenyl)-1-[methyl-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667671
1-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl-propylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46174864
2-(2,4-difluorophenyl)-1-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70691806
4-[[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propylamino]methyl]triazol-1-yl]methyl]benzonitrile
CID 46174913
2-(2,4-difluorophenyl)-1-[methyl-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667682
4-[[4-[[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]methyl]triazol-1-yl]methyl]benzonitrile
CID 46946661
2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 78322012
2-(2,4-difluorophenyl)-1-[methyl-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667670
1-[cyclopropyl-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]amino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46945667

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 46174805) is 2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol is Cc1ccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C(C)C)nn2)cc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is CEAICBNEXQLLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O/c1-18(2)32(12-22-13-33(31-30-22)11-20-6-4-19(3)5-7-20)14-25(35,15-34-17-28-16-29-34)23-9-8-21(26)10-24(23)27/h4-10,13,16-18,35H,11-12,14-15H2,1-3H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 481.55 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 46174805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).