3-methyl-5-[9-[3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-1,2,4-oxadiazole

C24H24F3N5O2 — CID 62707570

IUPAC3-methyl-5-[9-[3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-1,2,4-oxadiazole
SMILESCc1cc(C(F)(F)F)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)CCCC3)n1
InChIInChI=1S/C24H24F3N5O2/c1-14-12-21(24(25,26)27)30-23(28-14)33-11-5-10-32-19-7-4-3-6-17(19)18-13-16(8-9-20(18)32)22-29-15(2)31-34-22/h8-9,12-13H,3-7,10-11H2,1-2H3
InChIKeyRSAJSSFTDJCVOD-UHFFFAOYSA-N
MW471.48 g/mol
LogP5.46
Rot. Bonds6

About 3-methyl-5-[9-[3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-1,2,4-oxadiazole

3-methyl-5-[9-[3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-1,2,4-oxadiazole (PubChem CID 62707570) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is 3-methyl-5-[9-[3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[9-[3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-1,2,4-oxadiazole
PubChem CID62707570
Molecular FormulaC24H24F3N5O2
Molecular Weight471.48 g/mol
Exact Mass471.19
IUPAC Name3-methyl-5-[9-[3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-1,2,4-oxadiazole
SMILESCc1cc(C(F)(F)F)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)CCCC3)n1
InChIInChI=1S/C24H24F3N5O2/c1-14-12-21(24(25,26)27)30-23(28-14)33-11-5-10-32-19-7-4-3-6-17(19)18-13-16(8-9-20(18)32)22-29-15(2)31-34-22/h8-9,12-13H,3-7,10-11H2,1-2H3
InChIKeyRSAJSSFTDJCVOD-UHFFFAOYSA-N
XLogP5.46
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[9-[3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[9-[3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-1,2,4-oxadiazole (CID 62707570) is 3-methyl-5-[9-[3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[9-[3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[9-[3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-1,2,4-oxadiazole is Cc1cc(C(F)(F)F)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)CCCC3)n1.
What is the InChIKey of 3-methyl-5-[9-[3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-1,2,4-oxadiazole?
The InChIKey is RSAJSSFTDJCVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c1-14-12-21(24(25,26)27)30-23(28-14)33-11-5-10-32-19-7-4-3-6-17(19)18-13-16(8-9-20(18)32)22-29-15(2)31-34-22/h8-9,12-13H,3-7,10-11H2,1-2H3.
What are the key properties of 3-methyl-5-[9-[3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-1,2,4-oxadiazole?
3-methyl-5-[9-[3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 471.48 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[9-[3-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]oxypropyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 62707570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).