N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide

C19H15F6N3O3 — CID 134478629

IUPACN-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide
SMILESO=C(CNC(=O)c1ccc(C2=NOC(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F
InChIInChI=1S/C19H15F6N3O3/c20-18(21,22)9-27-16(29)8-26-17(30)13-6-5-12(10-3-1-2-4-11(10)13)14-7-15(31-28-14)19(23,24)25/h1-6,15H,7-9H2,(H,26,30)(H,27,29)
InChIKeyNYPNCKVVOBBGCV-UHFFFAOYSA-N
MW447.34 g/mol
LogP3.30
Rot. Bonds5

About N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide

N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide (PubChem CID 134478629) has the molecular formula C19H15F6N3O3 and a molecular weight of 447.34 g/mol. Its IUPAC name is N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide
PubChem CID134478629
Molecular FormulaC19H15F6N3O3
Molecular Weight447.34 g/mol
Exact Mass447.10
IUPAC NameN-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide
SMILESO=C(CNC(=O)c1ccc(C2=NOC(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F
InChIInChI=1S/C19H15F6N3O3/c20-18(21,22)9-27-16(29)8-26-17(30)13-6-5-12(10-3-1-2-4-11(10)13)14-7-15(31-28-14)19(23,24)25/h1-6,15H,7-9H2,(H,26,30)(H,27,29)
InChIKeyNYPNCKVVOBBGCV-UHFFFAOYSA-N
XLogP3.30
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide (CID 134478629) is N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide is O=C(CNC(=O)c1ccc(C2=NOC(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F.
What is the InChIKey of N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide?
The InChIKey is NYPNCKVVOBBGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N3O3/c20-18(21,22)9-27-16(29)8-26-17(30)13-6-5-12(10-3-1-2-4-11(10)13)14-7-15(31-28-14)19(23,24)25/h1-6,15H,7-9H2,(H,26,30)(H,27,29).
What are the key properties of N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide?
N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide has a molecular weight of 447.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 134478629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).