5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid

C21H15F6N3O3 — CID 139600181

IUPAC5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid
SMILESC/C(=N/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(C(=O)O)noc1Cc1ccccc1
InChIInChI=1S/C21H15F6N3O3/c1-11(17-16(33-30-18(17)19(31)32)7-12-5-3-2-4-6-12)28-29-15-9-13(20(22,23)24)8-14(10-15)21(25,26)27/h2-6,8-10,29H,7H2,1H3,(H,31,32)/b28-11-
InChIKeyJBGQWKQSSOCCDO-FXMZOFOKSA-N
MW471.36 g/mol
LogP5.84
Rot. Bonds6

About 5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid

5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 139600181) has the molecular formula C21H15F6N3O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is 5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid
PubChem CID139600181
Molecular FormulaC21H15F6N3O3
Molecular Weight471.36 g/mol
Exact Mass471.10
IUPAC Name5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid
SMILESC/C(=N/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(C(=O)O)noc1Cc1ccccc1
InChIInChI=1S/C21H15F6N3O3/c1-11(17-16(33-30-18(17)19(31)32)7-12-5-3-2-4-6-12)28-29-15-9-13(20(22,23)24)8-14(10-15)21(25,26)27/h2-6,8-10,29H,7H2,1H3,(H,31,32)/b28-11-
InChIKeyJBGQWKQSSOCCDO-FXMZOFOKSA-N
XLogP5.84
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.36
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-N-anilino-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylic acid
CID 46229692
ethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate
CID 155559620
4-[(2Z)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6083934
1-benzyl-3,5-bis(trifluoromethyl)benzene
CID 11993967
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide
CID 170288135
[2-[(1R)-1-aminoethyl]-3-benzyl-5-(trifluoromethyl)phenyl]carbamic acid
CID 175792021
benzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate
CID 15729101
N-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide
CID 155045841
3-[(2E)-2-[1-(furan-2-yl)ethylidene]hydrazinyl]benzoic acid
CID 16555832
N-[(Z)-1-(5-methyl-1,2-oxazol-3-yl)ethylideneamino]aniline
CID 11264385
2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid
CID 120822190

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid (CID 139600181) is 5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid is C/C(=N/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(C(=O)O)noc1Cc1ccccc1.
What is the InChIKey of 5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is JBGQWKQSSOCCDO-FXMZOFOKSA-N. The full InChI is InChI=1S/C21H15F6N3O3/c1-11(17-16(33-30-18(17)19(31)32)7-12-5-3-2-4-6-12)28-29-15-9-13(20(22,23)24)8-14(10-15)21(25,26)27/h2-6,8-10,29H,7H2,1H3,(H,31,32)/b28-11-.
What are the key properties of 5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid?
5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 471.36 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-[(Z)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 139600181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).