[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate

C22H19F3N6O4 — CID 154860110

IUPAC[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate
SMILESCc1cccc(N2C(=O)NC(CCC(=O)OCc3nnnn3-c3ccc(C(F)(F)F)cc3)C2=O)c1
InChIInChI=1S/C22H19F3N6O4/c1-13-3-2-4-16(11-13)30-20(33)17(26-21(30)34)9-10-19(32)35-12-18-27-28-29-31(18)15-7-5-14(6-8-15)22(23,24)25/h2-8,11,17H,9-10,12H2,1H3,(H,26,34)
InChIKeyKGBYMGIJPOMJSN-UHFFFAOYSA-N
MW488.43 g/mol
LogP2.94
Rot. Bonds7

About [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate

[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate (PubChem CID 154860110) has the molecular formula C22H19F3N6O4 and a molecular weight of 488.43 g/mol. Its IUPAC name is [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate.

Molecular Properties

Compound Name[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate
PubChem CID154860110
Molecular FormulaC22H19F3N6O4
Molecular Weight488.43 g/mol
Exact Mass488.14
IUPAC Name[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate
SMILESCc1cccc(N2C(=O)NC(CCC(=O)OCc3nnnn3-c3ccc(C(F)(F)F)cc3)C2=O)c1
InChIInChI=1S/C22H19F3N6O4/c1-13-3-2-4-16(11-13)30-20(33)17(26-21(30)34)9-10-19(32)35-12-18-27-28-29-31(18)15-7-5-14(6-8-15)22(23,24)25/h2-8,11,17H,9-10,12H2,1H3,(H,26,34)
InChIKeyKGBYMGIJPOMJSN-UHFFFAOYSA-N
XLogP2.94
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate?
The IUPAC name of [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate (CID 154860110) is [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate.
What is the SMILES notation for [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate?
The canonical SMILES for [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate is Cc1cccc(N2C(=O)NC(CCC(=O)OCc3nnnn3-c3ccc(C(F)(F)F)cc3)C2=O)c1.
What is the InChIKey of [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate?
The InChIKey is KGBYMGIJPOMJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O4/c1-13-3-2-4-16(11-13)30-20(33)17(26-21(30)34)9-10-19(32)35-12-18-27-28-29-31(18)15-7-5-14(6-8-15)22(23,24)25/h2-8,11,17H,9-10,12H2,1H3,(H,26,34).
What are the key properties of [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate?
[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate has a molecular weight of 488.43 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate is sourced from PubChem (CID 154860110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).