N-[(1S)-1-(1H-imidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

C23H18F3N3O2 — CID 155214260

IUPACN-[(1S)-1-(1H-imidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1ncc[nH]1
InChIInChI=1S/C23H18F3N3O2/c1-14(21-27-11-12-28-21)29-22(30)16-5-10-19-15(13-16)3-2-4-20(19)31-18-8-6-17(7-9-18)23(24,25)26/h2-14H,1H3,(H,27,28)(H,29,30)/t14-/m0/s1
InChIKeyVBQVFKBIMZYYAL-AWEZNQCLSA-N
MW425.41 g/mol
LogP5.86
Rot. Bonds5

About N-[(1S)-1-(1H-imidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide

N-[(1S)-1-(1H-imidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (PubChem CID 155214260) has the molecular formula C23H18F3N3O2 and a molecular weight of 425.41 g/mol. Its IUPAC name is N-[(1S)-1-(1H-imidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-imidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
PubChem CID155214260
Molecular FormulaC23H18F3N3O2
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC NameN-[(1S)-1-(1H-imidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1ncc[nH]1
InChIInChI=1S/C23H18F3N3O2/c1-14(21-27-11-12-28-21)29-22(30)16-5-10-19-15(13-16)3-2-4-20(19)31-18-8-6-17(7-9-18)23(24,25)26/h2-14H,1H3,(H,27,28)(H,29,30)/t14-/m0/s1
InChIKeyVBQVFKBIMZYYAL-AWEZNQCLSA-N
XLogP5.86
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-imidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The IUPAC name of N-[(1S)-1-(1H-imidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide (CID 155214260) is N-[(1S)-1-(1H-imidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1H-imidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(1H-imidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is C[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1ncc[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-imidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
The InChIKey is VBQVFKBIMZYYAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H18F3N3O2/c1-14(21-27-11-12-28-21)29-22(30)16-5-10-19-15(13-16)3-2-4-20(19)31-18-8-6-17(7-9-18)23(24,25)26/h2-14H,1H3,(H,27,28)(H,29,30)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-imidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide?
N-[(1S)-1-(1H-imidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide has a molecular weight of 425.41 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-imidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 155214260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).