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

C18H23F3N4O5 — CID 146521234

IUPAC1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
SMILESCOCCN(CCOC)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC
InChIInChI=1S/C18H23F3N4O5/c1-27-10-8-24(9-11-28-2)17(26)25(29-3)12-13-4-6-14(7-5-13)15-22-16(30-23-15)18(19,20)21/h4-7H,8-12H2,1-3H3
InChIKeyYYRLZMXLPXQTGX-UHFFFAOYSA-N
MW432.40 g/mol
LogP2.83
Rot. Bonds10

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

1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea (PubChem CID 146521234) has the molecular formula C18H23F3N4O5 and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
PubChem CID146521234
Molecular FormulaC18H23F3N4O5
Molecular Weight432.40 g/mol
Exact Mass432.16
IUPAC Name1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
SMILESCOCCN(CCOC)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC
InChIInChI=1S/C18H23F3N4O5/c1-27-10-8-24(9-11-28-2)17(26)25(29-3)12-13-4-6-14(7-5-13)15-22-16(30-23-15)18(19,20)21/h4-7H,8-12H2,1-3H3
InChIKeyYYRLZMXLPXQTGX-UHFFFAOYSA-N
XLogP2.83
TPSA90.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2,3-difluoro-N-(2-methoxyethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137362443
[2-[2-methoxyethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethyl] acetate
CID 155768549
2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
CID 146521232
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
3-methoxy-N-propoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768248
(2E)-N-methoxy-2-methoxyimino-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 137366634
N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 155768792
2-[2-methoxyethyl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]acetic acid
CID 119348135

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The IUPAC name of 1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea (CID 146521234) is 1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The canonical SMILES for 1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea is COCCN(CCOC)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)OC.
What is the InChIKey of 1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The InChIKey is YYRLZMXLPXQTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O5/c1-27-10-8-24(9-11-28-2)17(26)25(29-3)12-13-4-6-14(7-5-13)15-22-16(30-23-15)18(19,20)21/h4-7H,8-12H2,1-3H3.
What are the key properties of 1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea has a molecular weight of 432.40 g/mol, XLogP of 2.83, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 146521234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).