1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea

C16H17F3N4O4 — CID 158439305

IUPAC1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
SMILESCCC(=O)CNC(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC
InChIInChI=1S/C16H17F3N4O4/c1-3-12(24)8-20-15(25)23(26-2)9-10-4-6-11(7-5-10)13-21-14(27-22-13)16(17,18)19/h4-7H,3,8-9H2,1-2H3,(H,20,25)
InChIKeyHCPQCRWYOZIHHV-UHFFFAOYSA-N
MW386.33 g/mol
LogP2.81
Rot. Bonds7

About 1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea

1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea (PubChem CID 158439305) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is 1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
PubChem CID158439305
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Name1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
SMILESCCC(=O)CNC(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC
InChIInChI=1S/C16H17F3N4O4/c1-3-12(24)8-20-15(25)23(26-2)9-10-4-6-11(7-5-10)13-21-14(27-22-13)16(17,18)19/h4-7H,3,8-9H2,1-2H3,(H,20,25)
InChIKeyHCPQCRWYOZIHHV-UHFFFAOYSA-N
XLogP2.81
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethyl]propanamide
CID 166653754
N-[2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 166653770
N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 139509769
N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155768296
N,3-dimethoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768779
1-methoxy-3-methyl-3-(2,2,2-trifluoroethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521200
1-methoxy-3-methyl-3-propan-2-yl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521098
N,2-dimethoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide
CID 155768785
2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
CID 146521232
(2E)-N-methoxy-2-methoxyimino-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 137366634
1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521234
N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 155768792

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The IUPAC name of 1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea (CID 158439305) is 1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The canonical SMILES for 1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea is CCC(=O)CNC(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC.
What is the InChIKey of 1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The InChIKey is HCPQCRWYOZIHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c1-3-12(24)8-20-15(25)23(26-2)9-10-4-6-11(7-5-10)13-21-14(27-22-13)16(17,18)19/h4-7H,3,8-9H2,1-2H3,(H,20,25).
What are the key properties of 1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea has a molecular weight of 386.33 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 158439305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).