[5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone

C23H11Cl3F3N5O2 — CID 87322899

IUPAC[5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone
SMILESO=C(c1noc(-c2ccncn2)n1)c1c(C(F)(F)F)n(Cc2ccc(Cl)cc2Cl)c2ccc(Cl)cc12
InChIInChI=1S/C23H11Cl3F3N5O2/c24-12-3-4-17-14(7-12)18(19(35)21-32-22(36-33-21)16-5-6-30-10-31-16)20(23(27,28)29)34(17)9-11-1-2-13(25)8-15(11)26/h1-8,10H,9H2
InChIKeyCXISFUGZAJXJMH-UHFFFAOYSA-N
MW552.73 g/mol
LogP6.74
Rot. Bonds5

About [5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone

[5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone (PubChem CID 87322899) has the molecular formula C23H11Cl3F3N5O2 and a molecular weight of 552.73 g/mol. Its IUPAC name is [5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone.

Molecular Properties

Compound Name[5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone
PubChem CID87322899
Molecular FormulaC23H11Cl3F3N5O2
Molecular Weight552.73 g/mol
Exact Mass550.99
IUPAC Name[5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone
SMILESO=C(c1noc(-c2ccncn2)n1)c1c(C(F)(F)F)n(Cc2ccc(Cl)cc2Cl)c2ccc(Cl)cc12
InChIInChI=1S/C23H11Cl3F3N5O2/c24-12-3-4-17-14(7-12)18(19(35)21-32-22(36-33-21)16-5-6-30-10-31-16)20(23(27,28)29)34(17)9-11-1-2-13(25)8-15(11)26/h1-8,10H,9H2
InChIKeyCXISFUGZAJXJMH-UHFFFAOYSA-N
XLogP6.74
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone?
The IUPAC name of [5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone (CID 87322899) is [5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone.
What is the SMILES notation for [5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone?
The canonical SMILES for [5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone is O=C(c1noc(-c2ccncn2)n1)c1c(C(F)(F)F)n(Cc2ccc(Cl)cc2Cl)c2ccc(Cl)cc12.
What is the InChIKey of [5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone?
The InChIKey is CXISFUGZAJXJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11Cl3F3N5O2/c24-12-3-4-17-14(7-12)18(19(35)21-32-22(36-33-21)16-5-6-30-10-31-16)20(23(27,28)29)34(17)9-11-1-2-13(25)8-15(11)26/h1-8,10H,9H2.
What are the key properties of [5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone?
[5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone has a molecular weight of 552.73 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)indol-3-yl]-(5-pyrimidin-4-yl-1,2,4-oxadiazol-3-yl)methanone is sourced from PubChem (CID 87322899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).