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

C13H14F3N5O2 — CID 91654807

IUPAC1-propan-2-yl-3-[[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCC(C)NC(=O)NCc1nc(-c2ccc(C(F)(F)F)cn2)no1
InChIInChI=1S/C13H14F3N5O2/c1-7(2)19-12(22)18-6-10-20-11(21-23-10)9-4-3-8(5-17-9)13(14,15)16/h3-5,7H,6H2,1-2H3,(H2,18,19,22)
InChIKeyKCXHUPTYDNXOGH-UHFFFAOYSA-N
MW329.28 g/mol
LogP2.36
Rot. Bonds4

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

1-propan-2-yl-3-[[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]urea (PubChem CID 91654807) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 1-propan-2-yl-3-[[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]urea
PubChem CID91654807
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Name1-propan-2-yl-3-[[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCC(C)NC(=O)NCc1nc(-c2ccc(C(F)(F)F)cn2)no1
InChIInChI=1S/C13H14F3N5O2/c1-7(2)19-12(22)18-6-10-20-11(21-23-10)9-4-3-8(5-17-9)13(14,15)16/h3-5,7H,6H2,1-2H3,(H2,18,19,22)
InChIKeyKCXHUPTYDNXOGH-UHFFFAOYSA-N
XLogP2.36
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-fluoro-N-[(1S)-2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 122581714
4-chloro-N-[2-hydroxy-1-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
CID 134205371
N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzamide
CID 171682383
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 54903195
3-hydroxy-2-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoic acid
CID 145151152
[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methylurea
CID 70769894
(2R)-3-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2-pyrrolidin-1-ylbutanamide
CID 95979731
1-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 79718812
acetic acid;2-[[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 145151190
4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 115531350
1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 164640436
2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 105076540

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]urea?
The IUPAC name of 1-propan-2-yl-3-[[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]urea (CID 91654807) is 1-propan-2-yl-3-[[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]urea is CC(C)NC(=O)NCc1nc(-c2ccc(C(F)(F)F)cn2)no1.
What is the InChIKey of 1-propan-2-yl-3-[[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]urea?
The InChIKey is KCXHUPTYDNXOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-7(2)19-12(22)18-6-10-20-11(21-23-10)9-4-3-8(5-17-9)13(14,15)16/h3-5,7H,6H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-propan-2-yl-3-[[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]urea?
1-propan-2-yl-3-[[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]urea has a molecular weight of 329.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]urea is sourced from PubChem (CID 91654807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).