1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C12H17F3N4O2 — CID 94031344

IUPAC1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCc1cc(NC(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)no1
InChIInChI=1S/C12H17F3N4O2/c1-8-4-10(18-21-8)17-11(20)16-5-9-2-3-19(6-9)7-12(13,14)15/h4,9H,2-3,5-7H2,1H3,(H2,16,17,18,20)/t9-/m0/s1
InChIKeySRFTUNDLEDEEQR-VIFPVBQESA-N
MW306.29 g/mol
LogP1.99
Rot. Bonds4

About 1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 94031344) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID94031344
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCc1cc(NC(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)no1
InChIInChI=1S/C12H17F3N4O2/c1-8-4-10(18-21-8)17-11(20)16-5-9-2-3-19(6-9)7-12(13,14)15/h4,9H,2-3,5-7H2,1H3,(H2,16,17,18,20)/t9-/m0/s1
InChIKeySRFTUNDLEDEEQR-VIFPVBQESA-N
XLogP1.99
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea with MolForge

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Related Compounds

1-(2,5-dimethylpyrazol-3-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 51084678
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride
CID 119922199
1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 51117985
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94020812
3-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxamide
CID 99827620
1-[3-(2-phenylethynyl)phenyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 112837815
3-[3-(aminomethyl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 62063401
1-[(3-fluorophenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 51084193
1-(2-cyclohexylethyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 6460835
1-[(1-hydroxycyclopentyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111104052
4-methoxy-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 94815305
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 61245229

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 94031344) is 1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is Cc1cc(NC(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)no1.
What is the InChIKey of 1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is SRFTUNDLEDEEQR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-8-4-10(18-21-8)17-11(20)16-5-9-2-3-19(6-9)7-12(13,14)15/h4,9H,2-3,5-7H2,1H3,(H2,16,17,18,20)/t9-/m0/s1.
What are the key properties of 1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 306.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 94031344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).