1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea

C17H20F3N5O3 — CID 126805596

IUPAC1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea
SMILESCc1noc(CNC(=O)NCC2CCN(c3ccc(OC(F)(F)F)cc3)C2)n1
InChIInChI=1S/C17H20F3N5O3/c1-11-23-15(28-24-11)9-22-16(26)21-8-12-6-7-25(10-12)13-2-4-14(5-3-13)27-17(18,19)20/h2-5,12H,6-10H2,1H3,(H2,21,22,26)
InChIKeyIYBZKBAMBZBXEV-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.60
Rot. Bonds6

About 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea (PubChem CID 126805596) has the molecular formula C17H20F3N5O3 and a molecular weight of 399.37 g/mol. Its IUPAC name is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea
PubChem CID126805596
Molecular FormulaC17H20F3N5O3
Molecular Weight399.37 g/mol
Exact Mass399.15
IUPAC Name1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea
SMILESCc1noc(CNC(=O)NCC2CCN(c3ccc(OC(F)(F)F)cc3)C2)n1
InChIInChI=1S/C17H20F3N5O3/c1-11-23-15(28-24-11)9-22-16(26)21-8-12-6-7-25(10-12)13-2-4-14(5-3-13)27-17(18,19)20/h2-5,12H,6-10H2,1H3,(H2,21,22,26)
InChIKeyIYBZKBAMBZBXEV-UHFFFAOYSA-N
XLogP2.60
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea
CID 129370496
N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide
CID 97012164
N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]azetidine-1-carboxamide
CID 75417594
2-(4-chlorophenoxy)-N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]acetamide
CID 166192634
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 138042011
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 110640583
1-[(4-methoxyphenyl)methyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 121108845
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 51084019
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 94047838
N-[(1-phenylpyrrolidin-3-yl)methyl]-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55833151
1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 4226014

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea (CID 126805596) is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea is Cc1noc(CNC(=O)NCC2CCN(c3ccc(OC(F)(F)F)cc3)C2)n1.
What is the InChIKey of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea?
The InChIKey is IYBZKBAMBZBXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3/c1-11-23-15(28-24-11)9-22-16(26)21-8-12-6-7-25(10-12)13-2-4-14(5-3-13)27-17(18,19)20/h2-5,12H,6-10H2,1H3,(H2,21,22,26).
What are the key properties of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea?
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea has a molecular weight of 399.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 126805596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).