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

C14H17F3N4O2 — CID 139468143

IUPAC1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
SMILESCC(C)NC(=O)NCc1ccc(C2=NC(C(F)(F)F)ON2)cc1
InChIInChI=1S/C14H17F3N4O2/c1-8(2)19-13(22)18-7-9-3-5-10(6-4-9)11-20-12(23-21-11)14(15,16)17/h3-6,8,12H,7H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyAVEKJTKTLDHLNV-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.06
Rot. Bonds4

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

1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea (PubChem CID 139468143) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
PubChem CID139468143
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
SMILESCC(C)NC(=O)NCc1ccc(C2=NC(C(F)(F)F)ON2)cc1
InChIInChI=1S/C14H17F3N4O2/c1-8(2)19-13(22)18-7-9-3-5-10(6-4-9)11-20-12(23-21-11)14(15,16)17/h3-6,8,12H,7H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyAVEKJTKTLDHLNV-UHFFFAOYSA-N
XLogP2.06
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 155814625
2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]acetamide
CID 58507062
2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide
CID 58507091
2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]acetamide
CID 76807685
2,2,2-trifluoro-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]propyl]acetamide
CID 76807694
(S)-2,2,2-trifluoro-N-(1-(4-(N'-hydroxycarbamimidoyl)phenyl)propyl)ethanamide
CID 86659164
(S)-2,2,2-trifluoro-N-(1-(4-(N'-hydroxycarbamimidoyl)phenyl)ethyl)ethanamide
CID 86659165
2,2,2-trifluoro-N-[(1S)-1-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]ethyl]acetamide
CID 87226633
2,2,2-trifluoro-N-[(1S)-1-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide
CID 87226636
N-methyl-1-[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 139473622
N-methyl-N-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 139473687
2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbutyl]acetamide
CID 146250243

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The IUPAC name of 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea (CID 139468143) is 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea is CC(C)NC(=O)NCc1ccc(C2=NC(C(F)(F)F)ON2)cc1.
What is the InChIKey of 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The InChIKey is AVEKJTKTLDHLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c1-8(2)19-13(22)18-7-9-3-5-10(6-4-9)11-20-12(23-21-11)14(15,16)17/h3-6,8,12H,7H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea has a molecular weight of 330.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 139468143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).