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

C27H20F9N3O3 — CID 25154358

IUPAC4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]naphthalene-1-carboxamide
SMILESCCNC(=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/C27H20F9N3O3/c1-2-37-22(40)13-38-23(41)20-8-7-19(17-5-3-4-6-18(17)20)21-12-24(42-39-21,27(34,35)36)14-9-15(25(28,29)30)11-16(10-14)26(31,32)33/h3-11H,2,12-13H2,1H3,(H,37,40)(H,38,41)
InChIKeyRVKOAAAGAQWTEC-UHFFFAOYSA-N
MW605.46 g/mol
LogP6.33
Rot. Bonds6

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

4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]naphthalene-1-carboxamide (PubChem CID 25154358) has the molecular formula C27H20F9N3O3 and a molecular weight of 605.46 g/mol. Its IUPAC name is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-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-(ethylamino)-2-oxoethyl]naphthalene-1-carboxamide
PubChem CID25154358
Molecular FormulaC27H20F9N3O3
Molecular Weight605.46 g/mol
Exact Mass605.14
IUPAC Name4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]naphthalene-1-carboxamide
SMILESCCNC(=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/C27H20F9N3O3/c1-2-37-22(40)13-38-23(41)20-8-7-19(17-5-3-4-6-18(17)20)21-12-24(42-39-21,27(34,35)36)14-9-15(25(28,29)30)11-16(10-14)26(31,32)33/h3-11H,2,12-13H2,1H3,(H,37,40)(H,38,41)
InChIKeyRVKOAAAGAQWTEC-UHFFFAOYSA-N
XLogP6.33
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.46
LogP ≤ 56.33
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-(ethylamino)-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-(ethylamino)-2-oxoethyl]naphthalene-1-carboxamide (CID 25154358) is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-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-(ethylamino)-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-(ethylamino)-2-oxoethyl]naphthalene-1-carboxamide is CCNC(=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-(ethylamino)-2-oxoethyl]naphthalene-1-carboxamide?
The InChIKey is RVKOAAAGAQWTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F9N3O3/c1-2-37-22(40)13-38-23(41)20-8-7-19(17-5-3-4-6-18(17)20)21-12-24(42-39-21,27(34,35)36)14-9-15(25(28,29)30)11-16(10-14)26(31,32)33/h3-11H,2,12-13H2,1H3,(H,37,40)(H,38,41).
What are the key properties of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]naphthalene-1-carboxamide?
4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]naphthalene-1-carboxamide has a molecular weight of 605.46 g/mol, XLogP of 6.33, 6 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-(ethylamino)-2-oxoethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 25154358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).