N-[1-(4-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;ethane

C27H26F3N3O2 — CID 155713237

IUPACN-[1-(4-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;ethane
SMILESCC.CC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cc(N)ccn1
InChIInChI=1S/C25H20F3N3O2.C2H6/c1-15(22-14-19(29)11-12-30-22)31-24(32)17-5-10-21-16(13-17)3-2-4-23(21)33-20-8-6-18(7-9-20)25(26,27)28;1-2/h2-15H,1H3,(H2,29,30)(H,31,32);1-2H3
InChIKeyGSUALXYSNSQWLJ-UHFFFAOYSA-N
MW481.52 g/mol
LogP7.15
Rot. Bonds5

About N-[1-(4-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;ethane

N-[1-(4-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;ethane (PubChem CID 155713237) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is N-[1-(4-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[1-(4-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;ethane
PubChem CID155713237
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC NameN-[1-(4-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;ethane
SMILESCC.CC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cc(N)ccn1
InChIInChI=1S/C25H20F3N3O2.C2H6/c1-15(22-14-19(29)11-12-30-22)31-24(32)17-5-10-21-16(13-17)3-2-4-23(21)33-20-8-6-18(7-9-20)25(26,27)28;1-2/h2-15H,1H3,(H2,29,30)(H,31,32);1-2H3
InChIKeyGSUALXYSNSQWLJ-UHFFFAOYSA-N
XLogP7.15
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;ethane?
The IUPAC name of N-[1-(4-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;ethane (CID 155713237) is N-[1-(4-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;ethane.
What is the SMILES notation for N-[1-(4-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;ethane?
The canonical SMILES for N-[1-(4-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;ethane is CC.CC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cc(N)ccn1.
What is the InChIKey of N-[1-(4-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;ethane?
The InChIKey is GSUALXYSNSQWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2.C2H6/c1-15(22-14-19(29)11-12-30-22)31-24(32)17-5-10-21-16(13-17)3-2-4-23(21)33-20-8-6-18(7-9-20)25(26,27)28;1-2/h2-15H,1H3,(H2,29,30)(H,31,32);1-2H3.
What are the key properties of N-[1-(4-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;ethane?
N-[1-(4-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;ethane has a molecular weight of 481.52 g/mol, XLogP of 7.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;ethane is sourced from PubChem (CID 155713237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).