4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide

C26H16ClF10N3O3 — CID 122609622

IUPAC4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
SMILESO=C(CNC(=O)c1ccc(C2=NO[C@@](c3cc(Cl)c(F)c(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F
InChIInChI=1S/C26H16ClF10N3O3/c27-18-8-12(7-17(21(18)28)25(32,33)34)23(26(35,36)37)9-19(40-43-23)15-5-6-16(14-4-2-1-3-13(14)15)22(42)38-10-20(41)39-11-24(29,30)31/h1-8H,9-11H2,(H,38,42)(H,39,41)/t23-/m0/s1
InChIKeyTVYPNAKLSTUPJB-QHCPKHFHSA-N
MW643.87 g/mol
LogP6.64
Rot. Bonds6

About 4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide

4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide (PubChem CID 122609622) has the molecular formula C26H16ClF10N3O3 and a molecular weight of 643.87 g/mol. Its IUPAC name is 4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
PubChem CID122609622
Molecular FormulaC26H16ClF10N3O3
Molecular Weight643.87 g/mol
Exact Mass643.07
IUPAC Name4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
SMILESO=C(CNC(=O)c1ccc(C2=NO[C@@](c3cc(Cl)c(F)c(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F
InChIInChI=1S/C26H16ClF10N3O3/c27-18-8-12(7-17(21(18)28)25(32,33)34)23(26(35,36)37)9-19(40-43-23)15-5-6-16(14-4-2-1-3-13(14)15)22(42)38-10-20(41)39-11-24(29,30)31/h1-8H,9-11H2,(H,38,42)(H,39,41)/t23-/m0/s1
InChIKeyTVYPNAKLSTUPJB-QHCPKHFHSA-N
XLogP6.64
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.87
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(3,5-dibromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
CID 87481390
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-methoxy-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
CID 162597247
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2Z)-2-ethoxyimino-3,3,3-trifluoropropyl]naphthalene-1-carboxamide
CID 87169621
4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid
CID 87169698
4-[5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone;4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
CID 161092915
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide
CID 71529415
N-[2-(1-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
CID 68519174
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyimino]ethyl]naphthalene-1-carboxamide
CID 123930909
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(4-fluorophenyl)methoxyimino]ethyl]naphthalene-1-carboxamide
CID 123545273
4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide
CID 146491828
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methylnaphthalene-1-carboxamide
CID 146491854
N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
CID 25141657

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide?
The IUPAC name of 4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide (CID 122609622) is 4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide.
What is the SMILES notation for 4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide?
The canonical SMILES for 4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide is O=C(CNC(=O)c1ccc(C2=NO[C@@](c3cc(Cl)c(F)c(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F.
What is the InChIKey of 4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide?
The InChIKey is TVYPNAKLSTUPJB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H16ClF10N3O3/c27-18-8-12(7-17(21(18)28)25(32,33)34)23(26(35,36)37)9-19(40-43-23)15-5-6-16(14-4-2-1-3-13(14)15)22(42)38-10-20(41)39-11-24(29,30)31/h1-8H,9-11H2,(H,38,42)(H,39,41)/t23-/m0/s1.
What are the key properties of 4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide?
4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide has a molecular weight of 643.87 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 122609622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).