methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate

C24H22ClF3N4O5 — CID 67354289

IUPACmethyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2)no1)C(C)C
InChIInChI=1S/C24H22ClF3N4O5/c1-12(2)20(22(34)36-3)31-21(33)19-11-18(32-37-19)13-4-7-15(8-5-13)29-23(35)30-17-9-6-14(25)10-16(17)24(26,27)28/h4-12,20H,1-3H3,(H,31,33)(H2,29,30,35)
InChIKeyRAVCCZOFVNTAIG-UHFFFAOYSA-N
MW538.91 g/mol
LogP5.59
Rot. Bonds7

About methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate

methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate (PubChem CID 67354289) has the molecular formula C24H22ClF3N4O5 and a molecular weight of 538.91 g/mol. Its IUPAC name is methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
PubChem CID67354289
Molecular FormulaC24H22ClF3N4O5
Molecular Weight538.91 g/mol
Exact Mass538.12
IUPAC Namemethyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2)no1)C(C)C
InChIInChI=1S/C24H22ClF3N4O5/c1-12(2)20(22(34)36-3)31-21(33)19-11-18(32-37-19)13-4-7-15(8-5-13)29-23(35)30-17-9-6-14(25)10-16(17)24(26,27)28/h4-12,20H,1-3H3,(H,31,33)(H2,29,30,35)
InChIKeyRAVCCZOFVNTAIG-UHFFFAOYSA-N
XLogP5.59
TPSA122.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.91
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

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-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354612
methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181433
methyl (2S)-2-[[3-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353335
methyl (2S)-2-[[3-[4-[(2-chloro-6-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354878
methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352410
methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353444
(2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 67352769
(2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 66572764
methyl 3-methyl-2-[[3-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67353498
methyl 2-[[3-[4-[(2,6-difluorophenyl)carbamoylamino]-3-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353219

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate (CID 67354289) is methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2)no1)C(C)C.
What is the InChIKey of methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
The InChIKey is RAVCCZOFVNTAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O5/c1-12(2)20(22(34)36-3)31-21(33)19-11-18(32-37-19)13-4-7-15(8-5-13)29-23(35)30-17-9-6-14(25)10-16(17)24(26,27)28/h4-12,20H,1-3H3,(H,31,33)(H2,29,30,35).
What are the key properties of methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate has a molecular weight of 538.91 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 67354289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).