N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C21H15F6N3O5 — CID 46902897

IUPACN-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccno1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H14F3N3O3.C2HF3O2/c1-11-5-6-12(9-15(11)25-18(27)16-7-8-23-28-16)17(26)24-14-4-2-3-13(10-14)19(20,21)22;3-2(4,5)1(6)7/h2-10H,1H3,(H,24,26)(H,25,27);(H,6,7)
InChIKeyAOPMTQNATMYHSE-UHFFFAOYSA-N
MW503.36 g/mol
LogP5.14
Rot. Bonds4

About N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46902897) has the molecular formula C21H15F6N3O5 and a molecular weight of 503.36 g/mol. Its IUPAC name is N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID46902897
Molecular FormulaC21H15F6N3O5
Molecular Weight503.36 g/mol
Exact Mass503.09
IUPAC NameN-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccno1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H14F3N3O3.C2HF3O2/c1-11-5-6-12(9-15(11)25-18(27)16-7-8-23-28-16)17(26)24-14-4-2-3-13(10-14)19(20,21)22;3-2(4,5)1(6)7/h2-10H,1H3,(H,24,26)(H,25,27);(H,6,7)
InChIKeyAOPMTQNATMYHSE-UHFFFAOYSA-N
XLogP5.14
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.36
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

T56-LIMKi
CID 9438169
N-(2-methylphenyl)-1,2-oxazole-5-carboxamide
CID 7996638
N-(4'-{[(Cyclopropylmethyl)amino]carbonyl}-6-methyl-1,1'-biphenyl-3-yl)isoxazole-5-carboxamide
CID 44578461
N-[5-[[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]isoxazole-5-carboxamide
CID 16745811
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoxazole-5-carboxamide
CID 16745822
N-(5-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenylcarbamoyl)-2-methylphenyl)isoxazole-5-carboxamide 2,2,2-trifluoroacetate
CID 46902906
N-[2-methyl-5-[oxo-[3-(1-oxoprop-2-enylamino)-5-(trifluoromethyl)anilino]methyl]phenyl]-5-isoxazolecarboxamide
CID 73265214
N-[(2S)-1-(3-carbamoylanilino)-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 156009830
N-[(2S)-1-(2-carbamoylanilino)-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 156013443
N-[2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide
CID 90010773
N-[3-[(4-oxo-5,6,7,8-tetrahydro-1H-phthalazin-1-yl)methyl]phenyl]-1,2-oxazole-5-carboxamide
CID 124221028
5-Isoxazolecarboxamide, N-(2,6-dimethylphenyl)-
CID 3073026

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 46902897) is N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccno1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AOPMTQNATMYHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3.C2HF3O2/c1-11-5-6-12(9-15(11)25-18(27)16-7-8-23-28-16)17(26)24-14-4-2-3-13(10-14)19(20,21)22;3-2(4,5)1(6)7/h2-10H,1H3,(H,24,26)(H,25,27);(H,6,7).
What are the key properties of N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 503.36 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46902897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).