5-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione

C19H18F3N3O4 — CID 86901157

IUPAC5-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
SMILESCC1(c2ccc(OC(F)(F)F)cc2)NC(=O)N(Cc2noc3c2CCCC3)C1=O
InChIInChI=1S/C19H18F3N3O4/c1-18(11-6-8-12(9-7-11)28-19(20,21)22)16(26)25(17(27)23-18)10-14-13-4-2-3-5-15(13)29-24-14/h6-9H,2-5,10H2,1H3,(H,23,27)
InChIKeyYONQVRYBJVKFHB-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.42
Rot. Bonds4

About 5-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione

5-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione (PubChem CID 86901157) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is 5-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
PubChem CID86901157
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name5-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
SMILESCC1(c2ccc(OC(F)(F)F)cc2)NC(=O)N(Cc2noc3c2CCCC3)C1=O
InChIInChI=1S/C19H18F3N3O4/c1-18(11-6-8-12(9-7-11)28-19(20,21)22)16(26)25(17(27)23-18)10-14-13-4-2-3-5-15(13)29-24-14/h6-9H,2-5,10H2,1H3,(H,23,27)
InChIKeyYONQVRYBJVKFHB-UHFFFAOYSA-N
XLogP3.42
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
CID 166222460
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidine-2,4-dione
CID 46642460
(5R)-5-methyl-3-[2-(4-methylphenoxy)ethyl]-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
CID 52517969
2-[(4R)-4-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 92786660
2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 42964296
2-[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 41167122
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]acetamide
CID 52516692
3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 120862676
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 55578979
2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 18279030
(5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 94026664
3-[(4-methoxyphenyl)methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 16577297

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 5-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione (CID 86901157) is 5-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione is CC1(c2ccc(OC(F)(F)F)cc2)NC(=O)N(Cc2noc3c2CCCC3)C1=O.
What is the InChIKey of 5-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione?
The InChIKey is YONQVRYBJVKFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c1-18(11-6-8-12(9-7-11)28-19(20,21)22)16(26)25(17(27)23-18)10-14-13-4-2-3-5-15(13)29-24-14/h6-9H,2-5,10H2,1H3,(H,23,27).
What are the key properties of 5-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione?
5-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione has a molecular weight of 409.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 86901157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).