4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid

C24H14ClF3N2O4 — CID 155525533

IUPAC4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIInChI=1S/C24H14ClF3N2O4/c25-17-8-4-7-16(24(26,27)28)18(17)19-20(21(34-30-19)13-5-2-1-3-6-13)29-22(31)14-9-11-15(12-10-14)23(32)33/h1-12H,(H,29,31)(H,32,33)
InChIKeySPABLARDNITSNY-UHFFFAOYSA-N
MW486.83 g/mol
LogP6.63
Rot. Bonds5

About 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid

4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid (PubChem CID 155525533) has the molecular formula C24H14ClF3N2O4 and a molecular weight of 486.83 g/mol. Its IUPAC name is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid
PubChem CID155525533
Molecular FormulaC24H14ClF3N2O4
Molecular Weight486.83 g/mol
Exact Mass486.06
IUPAC Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIInChI=1S/C24H14ClF3N2O4/c25-17-8-4-7-16(24(26,27)28)18(17)19-20(21(34-30-19)13-5-2-1-3-6-13)29-22(31)14-9-11-15(12-10-14)23(32)33/h1-12H,(H,29,31)(H,32,33)
InChIKeySPABLARDNITSNY-UHFFFAOYSA-N
XLogP6.63
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

AM-966
CID 46240292
4-[[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid
CID 155523070
2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid
CID 71265223
4-[[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid
CID 154649067
4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid
CID 155007664
4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid
CID 155512000
4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
CID 155517084
3-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
CID 155523351
4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
CID 155541575
2-[4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]phenyl]acetic acid
CID 155561084
[1,1'-Biphenyl]-4-acetic acid, 4'-[4-[[[1-(2-chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]-
CID 46239909
1-(2-chlorophenyl)ethyl N-[5-[4-[(2,6-difluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279554

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid (CID 155525533) is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1.
What is the InChIKey of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid?
The InChIKey is SPABLARDNITSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF3N2O4/c25-17-8-4-7-16(24(26,27)28)18(17)19-20(21(34-30-19)13-5-2-1-3-6-13)29-22(31)14-9-11-15(12-10-14)23(32)33/h1-12H,(H,29,31)(H,32,33).
What are the key properties of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid?
4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid has a molecular weight of 486.83 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 155525533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).