[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

C18H19ClF3N3O4 — CID 2997527

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCc1cc(NC(=O)COC(=O)C(Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)no1
InChIInChI=1S/C18H19ClF3N3O4/c1-9(2)16(23-13-5-4-11(7-12(13)19)18(20,21)22)17(27)28-8-15(26)24-14-6-10(3)29-25-14/h4-7,9,16,23H,8H2,1-3H3,(H,24,25,26)
InChIKeyLHAKKUYATKQKCW-UHFFFAOYSA-N
MW433.81 g/mol
LogP4.27
Rot. Bonds7

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (PubChem CID 2997527) has the molecular formula C18H19ClF3N3O4 and a molecular weight of 433.81 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
PubChem CID2997527
Molecular FormulaC18H19ClF3N3O4
Molecular Weight433.81 g/mol
Exact Mass433.10
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCc1cc(NC(=O)COC(=O)C(Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)no1
InChIInChI=1S/C18H19ClF3N3O4/c1-9(2)16(23-13-5-4-11(7-12(13)19)18(20,21)22)17(27)28-8-15(26)24-14-6-10(3)29-25-14/h4-7,9,16,23H,8H2,1-3H3,(H,24,25,26)
InChIKeyLHAKKUYATKQKCW-UHFFFAOYSA-N
XLogP4.27
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 2100028
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 7564280
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
CID 51927564
1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 88596687
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 24577563
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 2606089
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8864971
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563517
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
CID 25470788
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2544509
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4681208
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 42085510

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (CID 2997527) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is Cc1cc(NC(=O)COC(=O)C(Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)no1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The InChIKey is LHAKKUYATKQKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O4/c1-9(2)16(23-13-5-4-11(7-12(13)19)18(20,21)22)17(27)28-8-15(26)24-14-6-10(3)29-25-14/h4-7,9,16,23H,8H2,1-3H3,(H,24,25,26).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate has a molecular weight of 433.81 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 2997527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).