4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine

C25H27F3N4O — CID 162601087

IUPAC4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine
SMILESFc1ccc(CNc2nc(OCC(F)(F)CCC3CCCC3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H27F3N4O/c26-21-12-10-19(11-13-21)16-29-23-30-22(20-8-2-1-3-9-20)31-24(32-23)33-17-25(27,28)15-14-18-6-4-5-7-18/h1-3,8-13,18H,4-7,14-17H2,(H,29,30,31,32)
InChIKeyARMXBRYLKWMRMB-UHFFFAOYSA-N
MW456.51 g/mol
LogP6.27
Rot. Bonds10

About 4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine

4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine (PubChem CID 162601087) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine
PubChem CID162601087
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine
SMILESFc1ccc(CNc2nc(OCC(F)(F)CCC3CCCC3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H27F3N4O/c26-21-12-10-19(11-13-21)16-29-23-30-22(20-8-2-1-3-9-20)31-24(32-23)33-17-25(27,28)15-14-18-6-4-5-7-18/h1-3,8-13,18H,4-7,14-17H2,(H,29,30,31,32)
InChIKeyARMXBRYLKWMRMB-UHFFFAOYSA-N
XLogP6.27
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine (CID 162601087) is 4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine is Fc1ccc(CNc2nc(OCC(F)(F)CCC3CCCC3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine?
The InChIKey is ARMXBRYLKWMRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O/c26-21-12-10-19(11-13-21)16-29-23-30-22(20-8-2-1-3-9-20)31-24(32-23)33-17-25(27,28)15-14-18-6-4-5-7-18/h1-3,8-13,18H,4-7,14-17H2,(H,29,30,31,32).
What are the key properties of 4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine?
4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine has a molecular weight of 456.51 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopentyl-2,2-difluorobutoxy)-N-[(4-fluorophenyl)methyl]-6-phenyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 162601087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).