N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine

C27H34FN5O4 — CID 68779074

IUPACN-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(OC)nc(OC)n3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C27H34FN5O4/c1-5-36-22-15-18(16-23(37-6-2)24(22)19-7-9-20(28)10-8-19)17-33-13-11-21(12-14-33)29-25-30-26(34-3)32-27(31-25)35-4/h7-10,15-16,21H,5-6,11-14,17H2,1-4H3,(H,29,30,31,32)
InChIKeyVFHCJXUQRKPHPS-UHFFFAOYSA-N
MW511.60 g/mol
LogP4.57
Rot. Bonds11

About N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine

N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine (PubChem CID 68779074) has the molecular formula C27H34FN5O4 and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine
PubChem CID68779074
Molecular FormulaC27H34FN5O4
Molecular Weight511.60 g/mol
Exact Mass511.26
IUPAC NameN-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(OC)nc(OC)n3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C27H34FN5O4/c1-5-36-22-15-18(16-23(37-6-2)24(22)19-7-9-20(28)10-8-19)17-33-13-11-21(12-14-33)29-25-30-26(34-3)32-27(31-25)35-4/h7-10,15-16,21H,5-6,11-14,17H2,1-4H3,(H,29,30,31,32)
InChIKeyVFHCJXUQRKPHPS-UHFFFAOYSA-N
XLogP4.57
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine?
The IUPAC name of N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine (CID 68779074) is N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine?
The canonical SMILES for N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine is CCOc1cc(CN2CCC(Nc3nc(OC)nc(OC)n3)CC2)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine?
The InChIKey is VFHCJXUQRKPHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O4/c1-5-36-22-15-18(16-23(37-6-2)24(22)19-7-9-20(28)10-8-19)17-33-13-11-21(12-14-33)29-25-30-26(34-3)32-27(31-25)35-4/h7-10,15-16,21H,5-6,11-14,17H2,1-4H3,(H,29,30,31,32).
What are the key properties of N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine?
N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine has a molecular weight of 511.60 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-4,6-dimethoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 68779074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).