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

C18H18F3N5O3 — CID 146521186

IUPAC1-(1-cyanoethyl)-1-cyclopropyl-3-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
SMILESCON(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)N(C(C)C#N)C1CC1
InChIInChI=1S/C18H18F3N5O3/c1-11(9-22)26(14-7-8-14)17(27)25(28-2)10-12-3-5-13(6-4-12)15-23-16(29-24-15)18(19,20)21/h3-6,11,14H,7-8,10H2,1-2H3
InChIKeyJBLPIJFCAVLPON-UHFFFAOYSA-N
MW409.37 g/mol
LogP3.62
Rot. Bonds6

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

1-(1-cyanoethyl)-1-cyclopropyl-3-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea (PubChem CID 146521186) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 1-(1-cyanoethyl)-1-cyclopropyl-3-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-cyanoethyl)-1-cyclopropyl-3-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
PubChem CID146521186
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name1-(1-cyanoethyl)-1-cyclopropyl-3-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
SMILESCON(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)N(C(C)C#N)C1CC1
InChIInChI=1S/C18H18F3N5O3/c1-11(9-22)26(14-7-8-14)17(27)25(28-2)10-12-3-5-13(6-4-12)15-23-16(29-24-15)18(19,20)21/h3-6,11,14H,7-8,10H2,1-2H3
InChIKeyJBLPIJFCAVLPON-UHFFFAOYSA-N
XLogP3.62
TPSA95.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-methyl-3-propan-2-yl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521098
N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 139509769
1-methoxy-3-methyl-3-(2,2,2-trifluoroethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521200
N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155768296
(1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide
CID 137366736
2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
CID 146521232
N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 155768792
1-methoxy-3,3-bis(2-methoxyethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521234
but-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
CID 146521126
N-[2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 166653770
N,3-dimethoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768779
(1E)-2-[cyclopropyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-N-methoxy-2-oxoethanimidoyl cyanide
CID 137366700

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanoethyl)-1-cyclopropyl-3-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The IUPAC name of 1-(1-cyanoethyl)-1-cyclopropyl-3-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea (CID 146521186) is 1-(1-cyanoethyl)-1-cyclopropyl-3-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(1-cyanoethyl)-1-cyclopropyl-3-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(1-cyanoethyl)-1-cyclopropyl-3-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea is CON(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)N(C(C)C#N)C1CC1.
What is the InChIKey of 1-(1-cyanoethyl)-1-cyclopropyl-3-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The InChIKey is JBLPIJFCAVLPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c1-11(9-22)26(14-7-8-14)17(27)25(28-2)10-12-3-5-13(6-4-12)15-23-16(29-24-15)18(19,20)21/h3-6,11,14H,7-8,10H2,1-2H3.
What are the key properties of 1-(1-cyanoethyl)-1-cyclopropyl-3-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
1-(1-cyanoethyl)-1-cyclopropyl-3-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea has a molecular weight of 409.37 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanoethyl)-1-cyclopropyl-3-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 146521186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).