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

C25H17Br2F6N3O3 — CID 87481390

IUPAC4-[5-(3,5-dibromophenyl)-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=NOC(c3cc(Br)cc(Br)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F
InChIInChI=1S/C25H17Br2F6N3O3/c26-14-7-13(8-15(27)9-14)23(25(31,32)33)10-20(36-39-23)18-5-6-19(17-4-2-1-3-16(17)18)22(38)34-11-21(37)35-12-24(28,29)30/h1-9H,10-12H2,(H,34,38)(H,35,37)
InChIKeyYQPWEIZZFUZLHF-UHFFFAOYSA-N
MW681.22 g/mol
LogP6.36
Rot. Bonds6

About 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

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 (PubChem CID 87481390) has the molecular formula C25H17Br2F6N3O3 and a molecular weight of 681.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[5-(3,5-dibromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
PubChem CID87481390
Molecular FormulaC25H17Br2F6N3O3
Molecular Weight681.22 g/mol
Exact Mass678.95
IUPAC Name4-[5-(3,5-dibromophenyl)-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=NOC(c3cc(Br)cc(Br)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F
InChIInChI=1S/C25H17Br2F6N3O3/c26-14-7-13(8-15(27)9-14)23(25(31,32)33)10-20(36-39-23)18-5-6-19(17-4-2-1-3-16(17)18)22(38)34-11-21(37)35-12-24(28,29)30/h1-9H,10-12H2,(H,34,38)(H,35,37)
InChIKeyYQPWEIZZFUZLHF-UHFFFAOYSA-N
XLogP6.36
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.22
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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-[(2Z)-2-ethoxyimino-3,3,3-trifluoropropyl]naphthalene-1-carboxamide
CID 87169621
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-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-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methylnaphthalene-1-carboxamide
CID 146491854
4-[(5S)-5-[3,5-bis(difluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 156504241
4-[(5S)-5-(3-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 178047500
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-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid
CID 87169817
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-methylsulfanylpropan-2-yl]naphthalene-1-carboxamide
CID 68515544

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CNC(=O)c1ccc(C2=NOC(c3cc(Br)cc(Br)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is YQPWEIZZFUZLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Br2F6N3O3/c26-14-7-13(8-15(27)9-14)23(25(31,32)33)10-20(36-39-23)18-5-6-19(17-4-2-1-3-16(17)18)22(38)34-11-21(37)35-12-24(28,29)30/h1-9H,10-12H2,(H,34,38)(H,35,37).
What are the key properties of 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?
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 has a molecular weight of 681.22 g/mol, XLogP of 6.36, 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-dibromophenyl)-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 87481390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).