6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C31H28F3N5O2 — CID 139350013

IUPAC6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5Cc6ccccc6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C31H28F3N5O2/c1-37-19-35-36-28(37)12-30(17-41-18-30)23-7-4-8-24(11-23)39-16-26-25(29(39)40)9-20(10-27(26)31(32,33)34)13-38-14-21-5-2-3-6-22(21)15-38/h2-11,19H,12-18H2,1H3
InChIKeyUWGYNHQCIXJFKR-UHFFFAOYSA-N
MW559.59 g/mol
LogP5.02
Rot. Bonds6

About 6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350013) has the molecular formula C31H28F3N5O2 and a molecular weight of 559.59 g/mol. Its IUPAC name is 6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350013
Molecular FormulaC31H28F3N5O2
Molecular Weight559.59 g/mol
Exact Mass559.22
IUPAC Name6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5Cc6ccccc6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C31H28F3N5O2/c1-37-19-35-36-28(37)12-30(17-41-18-30)23-7-4-8-24(11-23)39-16-26-25(29(39)40)9-20(10-27(26)31(32,33)34)13-38-14-21-5-2-3-6-22(21)15-38/h2-11,19H,12-18H2,1H3
InChIKeyUWGYNHQCIXJFKR-UHFFFAOYSA-N
XLogP5.02
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350013) is 6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5Cc6ccccc6C5)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is UWGYNHQCIXJFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O2/c1-37-19-35-36-28(37)12-30(17-41-18-30)23-7-4-8-24(11-23)39-16-26-25(29(39)40)9-20(10-27(26)31(32,33)34)13-38-14-21-5-2-3-6-22(21)15-38/h2-11,19H,12-18H2,1H3.
What are the key properties of 6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 559.59 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dihydroisoindol-2-ylmethyl)-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).