4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(4,4,4-trifluoro-2-oxobutyl)naphthalene-1-carboxamide

C25H16Cl2F6N2O3 — CID 23658388

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(4,4,4-trifluoro-2-oxobutyl)naphthalene-1-carboxamide
SMILESO=C(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12)CC(F)(F)F
InChIInChI=1S/C25H16Cl2F6N2O3/c26-14-7-13(8-15(27)9-14)23(25(31,32)33)11-21(35-38-23)19-5-6-20(18-4-2-1-3-17(18)19)22(37)34-12-16(36)10-24(28,29)30/h1-9H,10-12H2,(H,34,37)
InChIKeyRIPULGANQSBYRH-UHFFFAOYSA-N
MW577.31 g/mol
LogP6.98
Rot. Bonds6

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(4,4,4-trifluoro-2-oxobutyl)naphthalene-1-carboxamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(4,4,4-trifluoro-2-oxobutyl)naphthalene-1-carboxamide (PubChem CID 23658388) has the molecular formula C25H16Cl2F6N2O3 and a molecular weight of 577.31 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(4,4,4-trifluoro-2-oxobutyl)naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(4,4,4-trifluoro-2-oxobutyl)naphthalene-1-carboxamide
PubChem CID23658388
Molecular FormulaC25H16Cl2F6N2O3
Molecular Weight577.31 g/mol
Exact Mass576.04
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(4,4,4-trifluoro-2-oxobutyl)naphthalene-1-carboxamide
SMILESO=C(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12)CC(F)(F)F
InChIInChI=1S/C25H16Cl2F6N2O3/c26-14-7-13(8-15(27)9-14)23(25(31,32)33)11-21(35-38-23)19-5-6-20(18-4-2-1-3-17(18)19)22(37)34-12-16(36)10-24(28,29)30/h1-9H,10-12H2,(H,34,37)
InChIKeyRIPULGANQSBYRH-UHFFFAOYSA-N
XLogP6.98
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.31
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Afoxolaner
CID 25154249
Fluralaner
CID 25144319
Esafoxolaner
CID 76961292
4-(5-(3,5-Dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-N-((1-hydroxy-3,3-dimethyl-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl)methyl)-2-methylbenzamide
CID 71575882
(4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)glycine
CID 23159805
Fluxametamide
CID 137159471
Umifoxolaner
CID 122609622
4-[5-(3,5-Dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)isoxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzoic acid amide
CID 53355387
Fluralaner, (S)-
CID 54671401
Afoxolaner, (R)-
CID 71301235
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide
CID 136412260
4-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide
CID 129011775

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(4,4,4-trifluoro-2-oxobutyl)naphthalene-1-carboxamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(4,4,4-trifluoro-2-oxobutyl)naphthalene-1-carboxamide (CID 23658388) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(4,4,4-trifluoro-2-oxobutyl)naphthalene-1-carboxamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(4,4,4-trifluoro-2-oxobutyl)naphthalene-1-carboxamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(4,4,4-trifluoro-2-oxobutyl)naphthalene-1-carboxamide is O=C(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12)CC(F)(F)F.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(4,4,4-trifluoro-2-oxobutyl)naphthalene-1-carboxamide?
The InChIKey is RIPULGANQSBYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F6N2O3/c26-14-7-13(8-15(27)9-14)23(25(31,32)33)11-21(35-38-23)19-5-6-20(18-4-2-1-3-17(18)19)22(37)34-12-16(36)10-24(28,29)30/h1-9H,10-12H2,(H,34,37).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(4,4,4-trifluoro-2-oxobutyl)naphthalene-1-carboxamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(4,4,4-trifluoro-2-oxobutyl)naphthalene-1-carboxamide has a molecular weight of 577.31 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(4,4,4-trifluoro-2-oxobutyl)naphthalene-1-carboxamide is sourced from PubChem (CID 23658388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).