4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(4-fluorophenyl)methoxyimino]ethyl]naphthalene-1-carboxamide

C30H20Cl2F5N3O3 — CID 123545273

IUPAC4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(4-fluorophenyl)methoxyimino]ethyl]naphthalene-1-carboxamide
SMILESO=C(NCC=NOCc1ccc(F)cc1)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C30H20Cl2F5N3O3/c31-24-13-18(14-25(32)27(24)34)29(30(35,36)37)15-26(40-43-29)22-9-10-23(21-4-2-1-3-20(21)22)28(41)38-11-12-39-42-16-17-5-7-19(33)8-6-17/h1-10,12-14H,11,15-16H2,(H,38,41)
InChIKeyUTRJCAZQQHILDR-UHFFFAOYSA-N
MW636.40 g/mol
LogP7.94
Rot. Bonds8

About 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(4-fluorophenyl)methoxyimino]ethyl]naphthalene-1-carboxamide

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(4-fluorophenyl)methoxyimino]ethyl]naphthalene-1-carboxamide (PubChem CID 123545273) has the molecular formula C30H20Cl2F5N3O3 and a molecular weight of 636.40 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(4-fluorophenyl)methoxyimino]ethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(4-fluorophenyl)methoxyimino]ethyl]naphthalene-1-carboxamide
PubChem CID123545273
Molecular FormulaC30H20Cl2F5N3O3
Molecular Weight636.40 g/mol
Exact Mass635.08
IUPAC Name4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(4-fluorophenyl)methoxyimino]ethyl]naphthalene-1-carboxamide
SMILESO=C(NCC=NOCc1ccc(F)cc1)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C30H20Cl2F5N3O3/c31-24-13-18(14-25(32)27(24)34)29(30(35,36)37)15-26(40-43-29)22-9-10-23(21-4-2-1-3-20(21)22)28(41)38-11-12-39-42-16-17-5-7-19(33)8-6-17/h1-10,12-14H,11,15-16H2,(H,38,41)
InChIKeyUTRJCAZQQHILDR-UHFFFAOYSA-N
XLogP7.94
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.40
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(3-methoxyphenyl)methoxyimino]ethyl]naphthalene-1-carboxamide
CID 123721023
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-[(2Z)-2-ethoxyimino-3,3,3-trifluoropropyl]naphthalene-1-carboxamide
CID 87169621
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-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
2-[2-[(3-chloro-4-fluorophenyl)methoxyimino]ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
CID 140578774
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
N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
CID 25141657
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methylnaphthalene-1-carboxamide
CID 146491854
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
2-[2-(cyclobutylmethoxyimino)ethyl]-4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
CID 140578772
4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid
CID 87169698

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(4-fluorophenyl)methoxyimino]ethyl]naphthalene-1-carboxamide?
The IUPAC name of 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) is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(4-fluorophenyl)methoxyimino]ethyl]naphthalene-1-carboxamide.
What is the SMILES notation for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(4-fluorophenyl)methoxyimino]ethyl]naphthalene-1-carboxamide?
The canonical SMILES for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(4-fluorophenyl)methoxyimino]ethyl]naphthalene-1-carboxamide is O=C(NCC=NOCc1ccc(F)cc1)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(4-fluorophenyl)methoxyimino]ethyl]naphthalene-1-carboxamide?
The InChIKey is UTRJCAZQQHILDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2F5N3O3/c31-24-13-18(14-25(32)27(24)34)29(30(35,36)37)15-26(40-43-29)22-9-10-23(21-4-2-1-3-20(21)22)28(41)38-11-12-39-42-16-17-5-7-19(33)8-6-17/h1-10,12-14H,11,15-16H2,(H,38,41).
What are the key properties of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(4-fluorophenyl)methoxyimino]ethyl]naphthalene-1-carboxamide?
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(4-fluorophenyl)methoxyimino]ethyl]naphthalene-1-carboxamide has a molecular weight of 636.40 g/mol, XLogP of 7.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[(4-fluorophenyl)methoxyimino]ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 123545273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).