3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

C21H23F3N4O3 — CID 167996839

IUPAC3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCCCN1C(=O)C2CCCCC2N(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C1=O
InChIInChI=1S/C21H23F3N4O3/c1-2-10-27-19(29)15-8-3-4-9-16(15)28(20(27)30)12-17-25-18(26-31-17)13-6-5-7-14(11-13)21(22,23)24/h5-7,11,15-16H,2-4,8-10,12H2,1H3
InChIKeyTTXNBYRUABCOKX-UHFFFAOYSA-N
MW436.43 g/mol
LogP4.49
Rot. Bonds5

About 3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (PubChem CID 167996839) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
PubChem CID167996839
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCCCN1C(=O)C2CCCCC2N(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C1=O
InChIInChI=1S/C21H23F3N4O3/c1-2-10-27-19(29)15-8-3-4-9-16(15)28(20(27)30)12-17-25-18(26-31-17)13-6-5-7-14(11-13)21(22,23)24/h5-7,11,15-16H,2-4,8-10,12H2,1H3
InChIKeyTTXNBYRUABCOKX-UHFFFAOYSA-N
XLogP4.49
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione with MolForge

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Related Compounds

3-butan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 74610215
1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156590111
1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(furan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156590504
3-benzyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 75271360
(2R,6R)-2,6-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30136383
3-cyclopropyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 167998105
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156591146
1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione
CID 167997703
ethyl 1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylate
CID 55486767
3,3-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine
CID 120774537
N,N-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 46407078
N-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 24595481

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The IUPAC name of 3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (CID 167996839) is 3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.
What is the SMILES notation for 3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The canonical SMILES for 3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is CCCN1C(=O)C2CCCCC2N(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C1=O.
What is the InChIKey of 3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The InChIKey is TTXNBYRUABCOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-2-10-27-19(29)15-8-3-4-9-16(15)28(20(27)30)12-17-25-18(26-31-17)13-6-5-7-14(11-13)21(22,23)24/h5-7,11,15-16H,2-4,8-10,12H2,1H3.
What are the key properties of 3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione has a molecular weight of 436.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is sourced from PubChem (CID 167996839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).