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OVQYOJWDWSBWGQ-UHFFFAOYSA-N

C20H20F3N3O4 — CID 59652493

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCc2ccc(C3=NOC(O)(C(F)(F)F)C3)cc2)cc1
InChIInChI=1S/C20H20F3N3O4/c1-29-16-8-4-14(5-9-16)12-25-18(27)24-11-13-2-6-15(7-3-13)17-10-19(28,30-26-17)20(21,22)23/h2-9,28H,10-12H2,1H3,(H2,24,25,27)
InChIKeyOVQYOJWDWSBWGQ-UHFFFAOYSA-N
MW423.39 g/mol
LogP3.07
Rot. Bonds6

About OVQYOJWDWSBWGQ-UHFFFAOYSA-N

OVQYOJWDWSBWGQ-UHFFFAOYSA-N (PubChem CID 59652493) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is 1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound NameOVQYOJWDWSBWGQ-UHFFFAOYSA-N
PubChem CID59652493
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Name1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCc2ccc(C3=NOC(O)(C(F)(F)F)C3)cc2)cc1
InChIInChI=1S/C20H20F3N3O4/c1-29-16-8-4-14(5-9-16)12-25-18(27)24-11-13-2-6-15(7-3-13)17-10-19(28,30-26-17)20(21,22)23/h2-9,28H,10-12H2,1H3,(H2,24,25,27)
InChIKeyOVQYOJWDWSBWGQ-UHFFFAOYSA-N
XLogP3.07
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of OVQYOJWDWSBWGQ-UHFFFAOYSA-N?
The IUPAC name of OVQYOJWDWSBWGQ-UHFFFAOYSA-N (CID 59652493) is 1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for OVQYOJWDWSBWGQ-UHFFFAOYSA-N?
The canonical SMILES for OVQYOJWDWSBWGQ-UHFFFAOYSA-N is COc1ccc(CNC(=O)NCc2ccc(C3=NOC(O)(C(F)(F)F)C3)cc2)cc1.
What is the InChIKey of OVQYOJWDWSBWGQ-UHFFFAOYSA-N?
The InChIKey is OVQYOJWDWSBWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c1-29-16-8-4-14(5-9-16)12-25-18(27)24-11-13-2-6-15(7-3-13)17-10-19(28,30-26-17)20(21,22)23/h2-9,28H,10-12H2,1H3,(H2,24,25,27).
What are the key properties of OVQYOJWDWSBWGQ-UHFFFAOYSA-N?
OVQYOJWDWSBWGQ-UHFFFAOYSA-N has a molecular weight of 423.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for OVQYOJWDWSBWGQ-UHFFFAOYSA-N is sourced from PubChem (CID 59652493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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