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

C26H22Cl2F4N4O3 — CID 123930909

IUPAC4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyimino]ethyl]naphthalene-1-carboxamide
SMILESCNCCON=CCNC(=O)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C26H22Cl2F4N4O3/c1-33-10-11-38-35-9-8-34-24(37)19-7-6-18(16-4-2-3-5-17(16)19)22-14-25(39-36-22,26(30,31)32)15-12-20(27)23(29)21(28)13-15/h2-7,9,12-13,33H,8,10-11,14H2,1H3,(H,34,37)
InChIKeyMCKBKAHFTPOBMR-UHFFFAOYSA-N
MW585.39 g/mol
LogP5.82
Rot. Bonds9

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

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyimino]ethyl]naphthalene-1-carboxamide (PubChem CID 123930909) has the molecular formula C26H22Cl2F4N4O3 and a molecular weight of 585.39 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyimino]ethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyimino]ethyl]naphthalene-1-carboxamide
PubChem CID123930909
Molecular FormulaC26H22Cl2F4N4O3
Molecular Weight585.39 g/mol
Exact Mass584.10
IUPAC Name4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyimino]ethyl]naphthalene-1-carboxamide
SMILESCNCCON=CCNC(=O)c1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C26H22Cl2F4N4O3/c1-33-10-11-38-35-9-8-34-24(37)19-7-6-18(16-4-2-3-5-17(16)19)22-14-25(39-36-22,26(30,31)32)15-12-20(27)23(29)21(28)13-15/h2-7,9,12-13,33H,8,10-11,14H2,1H3,(H,34,37)
InChIKeyMCKBKAHFTPOBMR-UHFFFAOYSA-N
XLogP5.82
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.39
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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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-[2-(methylamino)ethoxyimino]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-[2-(methylamino)ethoxyimino]ethyl]naphthalene-1-carboxamide (CID 123930909) is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyimino]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-[2-(methylamino)ethoxyimino]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-[2-(methylamino)ethoxyimino]ethyl]naphthalene-1-carboxamide is CNCCON=CCNC(=O)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-[2-(methylamino)ethoxyimino]ethyl]naphthalene-1-carboxamide?
The InChIKey is MCKBKAHFTPOBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F4N4O3/c1-33-10-11-38-35-9-8-34-24(37)19-7-6-18(16-4-2-3-5-17(16)19)22-14-25(39-36-22,26(30,31)32)15-12-20(27)23(29)21(28)13-15/h2-7,9,12-13,33H,8,10-11,14H2,1H3,(H,34,37).
What are the key properties of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyimino]ethyl]naphthalene-1-carboxamide?
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-[2-(methylamino)ethoxyimino]ethyl]naphthalene-1-carboxamide has a molecular weight of 585.39 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-[2-(methylamino)ethoxyimino]ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 123930909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).