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

C25H18BrF3N2O2 — CID 155214095

IUPACN-[1-(4-bromo-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESCC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cc(Br)ccn1
InChIInChI=1S/C25H18BrF3N2O2/c1-15(22-14-19(26)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(27,28)29/h2-15H,1H3,(H,31,32)
InChIKeyBYPPYLFIBIDSBZ-UHFFFAOYSA-N
MW515.33 g/mol
LogP7.30
Rot. Bonds5

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

N-[1-(4-bromo-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 155214095) has the molecular formula C25H18BrF3N2O2 and a molecular weight of 515.33 g/mol. Its IUPAC name is N-[1-(4-bromo-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromo-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID155214095
Molecular FormulaC25H18BrF3N2O2
Molecular Weight515.33 g/mol
Exact Mass514.05
IUPAC NameN-[1-(4-bromo-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESCC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cc(Br)ccn1
InChIInChI=1S/C25H18BrF3N2O2/c1-15(22-14-19(26)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(27,28)29/h2-15H,1H3,(H,31,32)
InChIKeyBYPPYLFIBIDSBZ-UHFFFAOYSA-N
XLogP7.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.33
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[1-(4-bromo-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 155214095) is N-[1-(4-bromo-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[1-(4-bromo-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[1-(4-bromo-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is CC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cc(Br)ccn1.
What is the InChIKey of N-[1-(4-bromo-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is BYPPYLFIBIDSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrF3N2O2/c1-15(22-14-19(26)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(27,28)29/h2-15H,1H3,(H,31,32).
What are the key properties of N-[1-(4-bromo-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[1-(4-bromo-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 515.33 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 155214095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).