(2,4-dichlorophenyl)-[1-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone

C22H14Cl2F3N3O3 — CID 3265033

IUPAC(2,4-dichlorophenyl)-[1-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone
SMILESCn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C22H14Cl2F3N3O3/c1-30-10-12(20(31)16-6-5-14(23)9-17(16)24)7-18(30)21-29-28-19(33-21)11-32-15-4-2-3-13(8-15)22(25,26)27/h2-10H,11H2,1H3
InChIKeyNUZQHQVVDZBALD-UHFFFAOYSA-N
MW496.27 g/mol
LogP6.21
Rot. Bonds6

About (2,4-dichlorophenyl)-[1-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone

(2,4-dichlorophenyl)-[1-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone (PubChem CID 3265033) has the molecular formula C22H14Cl2F3N3O3 and a molecular weight of 496.27 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[1-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[1-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone
PubChem CID3265033
Molecular FormulaC22H14Cl2F3N3O3
Molecular Weight496.27 g/mol
Exact Mass495.04
IUPAC Name(2,4-dichlorophenyl)-[1-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone
SMILESCn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C22H14Cl2F3N3O3/c1-30-10-12(20(31)16-6-5-14(23)9-17(16)24)7-18(30)21-29-28-19(33-21)11-32-15-4-2-3-13(8-15)22(25,26)27/h2-10H,11H2,1H3
InChIKeyNUZQHQVVDZBALD-UHFFFAOYSA-N
XLogP6.21
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.27
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[1-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[1-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone (CID 3265033) is (2,4-dichlorophenyl)-[1-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[1-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[1-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone is Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of (2,4-dichlorophenyl)-[1-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone?
The InChIKey is NUZQHQVVDZBALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F3N3O3/c1-30-10-12(20(31)16-6-5-14(23)9-17(16)24)7-18(30)21-29-28-19(33-21)11-32-15-4-2-3-13(8-15)22(25,26)27/h2-10H,11H2,1H3.
What are the key properties of (2,4-dichlorophenyl)-[1-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone?
(2,4-dichlorophenyl)-[1-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone has a molecular weight of 496.27 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[1-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]pyrrol-3-yl]methanone is sourced from PubChem (CID 3265033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).