methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate

C18H20F3N3O5 — CID 4013634

IUPACmethyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOCCCN(Cc1nc(C(=O)OC)co1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N3O5/c1-27-9-3-8-24(10-15-23-14(11-29-15)16(25)28-2)17(26)22-13-6-4-12(5-7-13)18(19,20)21/h4-7,11H,3,8-10H2,1-2H3,(H,22,26)
InChIKeyLDUOCBQCUQOQAO-UHFFFAOYSA-N
MW415.37 g/mol
LogP3.55
Rot. Bonds8

About methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 4013634) has the molecular formula C18H20F3N3O5 and a molecular weight of 415.37 g/mol. Its IUPAC name is methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID4013634
Molecular FormulaC18H20F3N3O5
Molecular Weight415.37 g/mol
Exact Mass415.14
IUPAC Namemethyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOCCCN(Cc1nc(C(=O)OC)co1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N3O5/c1-27-9-3-8-24(10-15-23-14(11-29-15)16(25)28-2)17(26)22-13-6-4-12(5-7-13)18(19,20)21/h4-7,11H,3,8-10H2,1-2H3,(H,22,26)
InChIKeyLDUOCBQCUQOQAO-UHFFFAOYSA-N
XLogP3.55
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3-methoxypropyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 3876938
methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4030458
methyl 2-[[(4-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
CID 4004369
ethyl 4-[[3-methoxypropyl-[[4-(3-methoxypropylcarbamoyl)-1,3-oxazol-2-yl]methyl]carbamoyl]amino]benzoate
CID 3624648
methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
CID 5109294
methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3307425
methyl 2-[[furan-2-carbonyl(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 5039854
methyl 2-[[(4-ethylbenzoyl)-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4538081
methyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate
CID 3671123
methyl 2-[[3-methoxypropyl(naphthalene-1-carbonyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 5041718
methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4672610
2-[[(3-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 3945915

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate (CID 4013634) is methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate is COCCCN(Cc1nc(C(=O)OC)co1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is LDUOCBQCUQOQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O5/c1-27-9-3-8-24(10-15-23-14(11-29-15)16(25)28-2)17(26)22-13-6-4-12(5-7-13)18(19,20)21/h4-7,11H,3,8-10H2,1-2H3,(H,22,26).
What are the key properties of methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 415.37 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 4013634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).