ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate

C24H24F3N3O5 — CID 118073326

IUPACethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2cccc(CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C(C)C)c2)n1
InChIInChI=1S/C24H24F3N3O5/c1-4-33-22(31)20-14-34-21(29-20)17-7-5-6-16(12-17)13-30(15(2)3)23(32)28-18-8-10-19(11-9-18)35-24(25,26)27/h5-12,14-15H,4,13H2,1-3H3,(H,28,32)
InChIKeySUMKDIOXHSBEQZ-UHFFFAOYSA-N
MW491.47 g/mol
LogP5.86
Rot. Bonds8

About ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate

ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate (PubChem CID 118073326) has the molecular formula C24H24F3N3O5 and a molecular weight of 491.47 g/mol. Its IUPAC name is ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate
PubChem CID118073326
Molecular FormulaC24H24F3N3O5
Molecular Weight491.47 g/mol
Exact Mass491.17
IUPAC Nameethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2cccc(CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C(C)C)c2)n1
InChIInChI=1S/C24H24F3N3O5/c1-4-33-22(31)20-14-34-21(29-20)17-7-5-6-16(12-17)13-30(15(2)3)23(32)28-18-8-10-19(11-9-18)35-24(25,26)27/h5-12,14-15H,4,13H2,1-3H3,(H,28,32)
InChIKeySUMKDIOXHSBEQZ-UHFFFAOYSA-N
XLogP5.86
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea
CID 90014582
1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 162592763
5-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 170752801
3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea
CID 123432033
ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198299
ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198286
benzyl 2-(3-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 46201740
2-[(3-fluorophenyl)methyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 47007628
3-(4-bromophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 90015026
[3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4197068
[3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate
CID 4048694
ethyl 2-(4-butoxy-3-propan-2-yloxyphenyl)-1,3-oxazole-4-carboxylate
CID 118336683

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate (CID 118073326) is ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(-c2cccc(CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C(C)C)c2)n1.
What is the InChIKey of ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate?
The InChIKey is SUMKDIOXHSBEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O5/c1-4-33-22(31)20-14-34-21(29-20)17-7-5-6-16(12-17)13-30(15(2)3)23(32)28-18-8-10-19(11-9-18)35-24(25,26)27/h5-12,14-15H,4,13H2,1-3H3,(H,28,32).
What are the key properties of ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate?
ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate has a molecular weight of 491.47 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 118073326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).