4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide

C26H18F9N3O3 — CID 25154286

IUPAC4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide
SMILESCNC(=O)CNC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C26H18F9N3O3/c1-36-21(39)12-37-22(40)19-7-6-18(16-4-2-3-5-17(16)19)20-11-23(41-38-20,26(33,34)35)13-8-14(24(27,28)29)10-15(9-13)25(30,31)32/h2-10H,11-12H2,1H3,(H,36,39)(H,37,40)
InChIKeyJODBVFYKCWNFJF-UHFFFAOYSA-N
MW591.43 g/mol
LogP5.94
Rot. Bonds5

About 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide

4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide (PubChem CID 25154286) has the molecular formula C26H18F9N3O3 and a molecular weight of 591.43 g/mol. Its IUPAC name is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide
PubChem CID25154286
Molecular FormulaC26H18F9N3O3
Molecular Weight591.43 g/mol
Exact Mass591.12
IUPAC Name4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide
SMILESCNC(=O)CNC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C26H18F9N3O3/c1-36-21(39)12-37-22(40)19-7-6-18(16-4-2-3-5-17(16)19)20-11-23(41-38-20,26(33,34)35)13-8-14(24(27,28)29)10-15(9-13)25(30,31)32/h2-10H,11-12H2,1H3,(H,36,39)(H,37,40)
InChIKeyJODBVFYKCWNFJF-UHFFFAOYSA-N
XLogP5.94
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.43
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide?
The IUPAC name of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide (CID 25154286) is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide.
What is the SMILES notation for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide?
The canonical SMILES for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide is CNC(=O)CNC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide?
The InChIKey is JODBVFYKCWNFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F9N3O3/c1-36-21(39)12-37-22(40)19-7-6-18(16-4-2-3-5-17(16)19)20-11-23(41-38-20,26(33,34)35)13-8-14(24(27,28)29)10-15(9-13)25(30,31)32/h2-10H,11-12H2,1H3,(H,36,39)(H,37,40).
What are the key properties of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide?
4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide has a molecular weight of 591.43 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(methylamino)-2-oxoethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 25154286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).