5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C20H14ClF3N4O2 — CID 58538756

IUPAC5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cn1Cc1ccc(Cl)nc1
InChIInChI=1S/C20H14ClF3N4O2/c1-12-8-15(11-28(12)10-13-2-7-17(21)25-9-13)19-26-18(27-30-19)14-3-5-16(6-4-14)29-20(22,23)24/h2-9,11H,10H2,1H3
InChIKeyMTHRFKDIJBAQEG-UHFFFAOYSA-N
MW434.81 g/mol
LogP5.51
Rot. Bonds5

About 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 58538756) has the molecular formula C20H14ClF3N4O2 and a molecular weight of 434.81 g/mol. Its IUPAC name is 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID58538756
Molecular FormulaC20H14ClF3N4O2
Molecular Weight434.81 g/mol
Exact Mass434.08
IUPAC Name5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cn1Cc1ccc(Cl)nc1
InChIInChI=1S/C20H14ClF3N4O2/c1-12-8-15(11-28(12)10-13-2-7-17(21)25-9-13)19-26-18(27-30-19)14-3-5-16(6-4-14)29-20(22,23)24/h2-9,11H,10H2,1H3
InChIKeyMTHRFKDIJBAQEG-UHFFFAOYSA-N
XLogP5.51
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.81
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 58538756) is 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cn1Cc1ccc(Cl)nc1.
What is the InChIKey of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is MTHRFKDIJBAQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2/c1-12-8-15(11-28(12)10-13-2-7-17(21)25-9-13)19-26-18(27-30-19)14-3-5-16(6-4-14)29-20(22,23)24/h2-9,11H,10H2,1H3.
What are the key properties of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 434.81 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 58538756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).