N-[1-(2-amino-3-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C25H20F3N3O2 — CID 155214030

IUPACN-[1-(2-amino-3-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESCC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccnc1N
InChIInChI=1S/C25H20F3N3O2/c1-15(20-5-3-13-30-23(20)29)31-24(32)17-7-12-21-16(14-17)4-2-6-22(21)33-19-10-8-18(9-11-19)25(26,27)28/h2-15H,1H3,(H2,29,30)(H,31,32)
InChIKeyANXFLQCZQTZSKF-UHFFFAOYSA-N
MW451.45 g/mol
LogP6.12
Rot. Bonds5

About N-[1-(2-amino-3-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[1-(2-amino-3-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 155214030) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is N-[1-(2-amino-3-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-amino-3-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID155214030
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC NameN-[1-(2-amino-3-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESCC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccnc1N
InChIInChI=1S/C25H20F3N3O2/c1-15(20-5-3-13-30-23(20)29)31-24(32)17-7-12-21-16(14-17)4-2-6-22(21)33-19-10-8-18(9-11-19)25(26,27)28/h2-15H,1H3,(H2,29,30)(H,31,32)
InChIKeyANXFLQCZQTZSKF-UHFFFAOYSA-N
XLogP6.12
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-3-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[1-(2-amino-3-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 155214030) is N-[1-(2-amino-3-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[1-(2-amino-3-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[1-(2-amino-3-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is CC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccnc1N.
What is the InChIKey of N-[1-(2-amino-3-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is ANXFLQCZQTZSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c1-15(20-5-3-13-30-23(20)29)31-24(32)17-7-12-21-16(14-17)4-2-6-22(21)33-19-10-8-18(9-11-19)25(26,27)28/h2-15H,1H3,(H2,29,30)(H,31,32).
What are the key properties of N-[1-(2-amino-3-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[1-(2-amino-3-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-3-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 155214030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).