6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C26H25F3N4O3 — CID 178119317

IUPAC6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1C1(c2cccc(N3Cc4c(cc(CO)cc4C(F)(F)F)C3=O)c2)CC2(CCCO2)C1
InChIInChI=1S/C26H25F3N4O3/c1-32-15-30-31-23(32)25(13-24(14-25)6-3-7-36-24)17-4-2-5-18(10-17)33-11-20-19(22(33)35)8-16(12-34)9-21(20)26(27,28)29/h2,4-5,8-10,15,34H,3,6-7,11-14H2,1H3
InChIKeyBKEMQKLTVYCWRO-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.12
Rot. Bonds4

About 6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178119317) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178119317
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1C1(c2cccc(N3Cc4c(cc(CO)cc4C(F)(F)F)C3=O)c2)CC2(CCCO2)C1
InChIInChI=1S/C26H25F3N4O3/c1-32-15-30-31-23(32)25(13-24(14-25)6-3-7-36-24)17-4-2-5-18(10-17)33-11-20-19(22(33)35)8-16(12-34)9-21(20)26(27,28)29/h2,4-5,8-10,15,34H,3,6-7,11-14H2,1H3
InChIKeyBKEMQKLTVYCWRO-UHFFFAOYSA-N
XLogP4.12
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178119317) is 6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1C1(c2cccc(N3Cc4c(cc(CO)cc4C(F)(F)F)C3=O)c2)CC2(CCCO2)C1.
What is the InChIKey of 6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is BKEMQKLTVYCWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-32-15-30-31-23(32)25(13-24(14-25)6-3-7-36-24)17-4-2-5-18(10-17)33-11-20-19(22(33)35)8-16(12-34)9-21(20)26(27,28)29/h2,4-5,8-10,15,34H,3,6-7,11-14H2,1H3.
What are the key properties of 6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 498.51 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178119317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).