N-[[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridin-4-amine

C23H27F4N3O2 — CID 146286105

IUPACN-[[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridin-4-amine
SMILESCc1cc(NCC2CCCN(C(C)c3cc4c(cc3F)OCCO4)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H27F4N3O2/c1-14-8-17(9-22(29-14)23(25,26)27)28-12-16-4-3-5-30(13-16)15(2)18-10-20-21(11-19(18)24)32-7-6-31-20/h8-11,15-16H,3-7,12-13H2,1-2H3,(H,28,29)
InChIKeyYVEUREKXDKSTGD-UHFFFAOYSA-N
MW453.48 g/mol
LogP5.20
Rot. Bonds5

About N-[[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridin-4-amine

N-[[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridin-4-amine (PubChem CID 146286105) has the molecular formula C23H27F4N3O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is N-[[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridin-4-amine
PubChem CID146286105
Molecular FormulaC23H27F4N3O2
Molecular Weight453.48 g/mol
Exact Mass453.20
IUPAC NameN-[[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridin-4-amine
SMILESCc1cc(NCC2CCCN(C(C)c3cc4c(cc3F)OCCO4)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H27F4N3O2/c1-14-8-17(9-22(29-14)23(25,26)27)28-12-16-4-3-5-30(13-16)15(2)18-10-20-21(11-19(18)24)32-7-6-31-20/h8-11,15-16H,3-7,12-13H2,1-2H3,(H,28,29)
InChIKeyYVEUREKXDKSTGD-UHFFFAOYSA-N
XLogP5.20
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridin-4-amine (CID 146286105) is N-[[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridin-4-amine is Cc1cc(NCC2CCCN(C(C)c3cc4c(cc3F)OCCO4)C2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridin-4-amine?
The InChIKey is YVEUREKXDKSTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3O2/c1-14-8-17(9-22(29-14)23(25,26)27)28-12-16-4-3-5-30(13-16)15(2)18-10-20-21(11-19(18)24)32-7-6-31-20/h8-11,15-16H,3-7,12-13H2,1-2H3,(H,28,29).
What are the key properties of N-[[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridin-4-amine?
N-[[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridin-4-amine has a molecular weight of 453.48 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidin-3-yl]methyl]-2-methyl-6-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 146286105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).