1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea

C15H16F3N3O3 — CID 109389855

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCc1nc(CNC(=O)NC(CO)c2cc(F)c(F)c(F)c2)oc1C
InChIInChI=1S/C15H16F3N3O3/c1-7-8(2)24-13(20-7)5-19-15(23)21-12(6-22)9-3-10(16)14(18)11(17)4-9/h3-4,12,22H,5-6H2,1-2H3,(H2,19,21,23)
InChIKeyGRGVEFWFXFDNOE-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.24
Rot. Bonds5

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea (PubChem CID 109389855) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea
PubChem CID109389855
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCc1nc(CNC(=O)NC(CO)c2cc(F)c(F)c(F)c2)oc1C
InChIInChI=1S/C15H16F3N3O3/c1-7-8(2)24-13(20-7)5-19-15(23)21-12(6-22)9-3-10(16)14(18)11(17)4-9/h3-4,12,22H,5-6H2,1-2H3,(H2,19,21,23)
InChIKeyGRGVEFWFXFDNOE-UHFFFAOYSA-N
XLogP2.24
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea (CID 109389855) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea is Cc1nc(CNC(=O)NC(CO)c2cc(F)c(F)c(F)c2)oc1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea?
The InChIKey is GRGVEFWFXFDNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-7-8(2)24-13(20-7)5-19-15(23)21-12(6-22)9-3-10(16)14(18)11(17)4-9/h3-4,12,22H,5-6H2,1-2H3,(H2,19,21,23).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea has a molecular weight of 343.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]urea is sourced from PubChem (CID 109389855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).