3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid

C23H21F3N4O6 — CID 67353464

IUPAC3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)no1)C(=O)O
InChIInChI=1S/C23H21F3N4O6/c1-12(2)19(21(32)33)29-20(31)18-11-17(30-36-18)13-3-5-14(6-4-13)27-22(34)28-15-7-9-16(10-8-15)35-23(24,25)26/h3-12,19H,1-2H3,(H,29,31)(H,32,33)(H2,27,28,34)
InChIKeyXLITYEDGVBBEAC-UHFFFAOYSA-N
MW506.44 g/mol
LogP4.72
Rot. Bonds8

About 3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid

3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid (PubChem CID 67353464) has the molecular formula C23H21F3N4O6 and a molecular weight of 506.44 g/mol. Its IUPAC name is 3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
PubChem CID67353464
Molecular FormulaC23H21F3N4O6
Molecular Weight506.44 g/mol
Exact Mass506.14
IUPAC Name3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)no1)C(=O)O
InChIInChI=1S/C23H21F3N4O6/c1-12(2)19(21(32)33)29-20(31)18-11-17(30-36-18)13-3-5-14(6-4-13)27-22(34)28-15-7-9-16(10-8-15)35-23(24,25)26/h3-12,19H,1-2H3,(H,29,31)(H,32,33)(H2,27,28,34)
InChIKeyXLITYEDGVBBEAC-UHFFFAOYSA-N
XLogP4.72
TPSA142.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353565
3-methyl-2-[[3-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353222
(2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 67353681
methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181433
(2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 66572309
(2S)-3-methyl-2-[(3-phenyl-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 61137160
(2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 66572764
3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxamide
CID 46273326
methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67355648
methyl (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352515
methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353444
methyl (2S)-2-[[3-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353335

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid (CID 67353464) is 3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid is CC(C)C(NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)no1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid?
The InChIKey is XLITYEDGVBBEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O6/c1-12(2)19(21(32)33)29-20(31)18-11-17(30-36-18)13-3-5-14(6-4-13)27-22(34)28-15-7-9-16(10-8-15)35-23(24,25)26/h3-12,19H,1-2H3,(H,29,31)(H,32,33)(H2,27,28,34).
What are the key properties of 3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid?
3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid has a molecular weight of 506.44 g/mol, XLogP of 4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 67353464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).