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

C18H21F3N4O3 — CID 127768392

IUPAC1-(2,2,5,5-tetramethyloxolan-3-yl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCC1(C)CC(NC(=O)Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)C(C)(C)O1
InChIInChI=1S/C18H21F3N4O3/c1-16(2)9-12(17(3,4)28-16)23-15(26)22-11-7-5-10(6-8-11)13-24-14(27-25-13)18(19,20)21/h5-8,12H,9H2,1-4H3,(H2,22,23,26)
InChIKeyHROSJWRZAMLPGK-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.22
Rot. Bonds3

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

1-(2,2,5,5-tetramethyloxolan-3-yl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea (PubChem CID 127768392) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-(2,2,5,5-tetramethyloxolan-3-yl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2,2,5,5-tetramethyloxolan-3-yl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
PubChem CID127768392
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name1-(2,2,5,5-tetramethyloxolan-3-yl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCC1(C)CC(NC(=O)Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)C(C)(C)O1
InChIInChI=1S/C18H21F3N4O3/c1-16(2)9-12(17(3,4)28-16)23-15(26)22-11-7-5-10(6-8-11)13-24-14(27-25-13)18(19,20)21/h5-8,12H,9H2,1-4H3,(H2,22,23,26)
InChIKeyHROSJWRZAMLPGK-UHFFFAOYSA-N
XLogP4.22
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
1-fluoro-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxamide
CID 134366998
2-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 134367043
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclobutanecarboxamide
CID 134367045
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]thiane-4-carboxamide
CID 151555059
(2S)-2-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 119314171
4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 150598750
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxamide
CID 119314177
4-methyl-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamoylamino]pentanoic acid
CID 122078908
N-cyclopropyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230960
1-(2,2-difluorocyclopropyl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propan-2-one
CID 157360628
4-amino-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentanamide
CID 120561997

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,5,5-tetramethyloxolan-3-yl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The IUPAC name of 1-(2,2,5,5-tetramethyloxolan-3-yl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea (CID 127768392) is 1-(2,2,5,5-tetramethyloxolan-3-yl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-(2,2,5,5-tetramethyloxolan-3-yl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The canonical SMILES for 1-(2,2,5,5-tetramethyloxolan-3-yl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea is CC1(C)CC(NC(=O)Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)C(C)(C)O1.
What is the InChIKey of 1-(2,2,5,5-tetramethyloxolan-3-yl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The InChIKey is HROSJWRZAMLPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-16(2)9-12(17(3,4)28-16)23-15(26)22-11-7-5-10(6-8-11)13-24-14(27-25-13)18(19,20)21/h5-8,12H,9H2,1-4H3,(H2,22,23,26).
What are the key properties of 1-(2,2,5,5-tetramethyloxolan-3-yl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
1-(2,2,5,5-tetramethyloxolan-3-yl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea has a molecular weight of 398.39 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,5,5-tetramethyloxolan-3-yl)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea is sourced from PubChem (CID 127768392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).