2-[4-methyl-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole

C22H19F3N4O — CID 170211631

IUPAC2-[4-methyl-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O/c1-14-8-9-16(13-18(14)22(23,24)25)21-29-28-19(30-21)7-3-2-6-17-11-10-15-5-4-12-26-20(15)27-17/h4-5,8-13H,2-3,6-7H2,1H3
InChIKeyCFSXIBACUPIQFF-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.57
Rot. Bonds6

About 2-[4-methyl-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole

2-[4-methyl-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole (PubChem CID 170211631) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[4-methyl-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-methyl-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
PubChem CID170211631
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name2-[4-methyl-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O/c1-14-8-9-16(13-18(14)22(23,24)25)21-29-28-19(30-21)7-3-2-6-17-11-10-15-5-4-12-26-20(15)27-17/h4-5,8-13H,2-3,6-7H2,1H3
InChIKeyCFSXIBACUPIQFF-UHFFFAOYSA-N
XLogP5.57
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-methyl-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole (CID 170211631) is 2-[4-methyl-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-methyl-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-methyl-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-methyl-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The InChIKey is CFSXIBACUPIQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-14-8-9-16(13-18(14)22(23,24)25)21-29-28-19(30-21)7-3-2-6-17-11-10-15-5-4-12-26-20(15)27-17/h4-5,8-13H,2-3,6-7H2,1H3.
What are the key properties of 2-[4-methyl-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
2-[4-methyl-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole has a molecular weight of 412.42 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(trifluoromethyl)phenyl]-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole is sourced from PubChem (CID 170211631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).