2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C31H36F4N6O2 — CID 164868847

IUPAC2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@]3([C@H](F)c4nncn4C)CCO3)c1)C2=O
InChIInChI=1S/C31H36F4N6O2/c1-19(2)26-17-38(3)9-10-40(26)15-20-12-23-24(25(13-20)31(33,34)35)16-41(29(23)42)22-7-5-6-21(14-22)30(8-11-43-30)27(32)28-37-36-18-39(28)4/h5-7,12-14,18-19,26-27H,8-11,15-17H2,1-4H3/t26-,27-,30+/m1/s1
InChIKeyBMKRLMHTBGOLGV-ZKKGZRQESA-N
MW600.66 g/mol
LogP5.09
Rot. Bonds7

About 2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164868847) has the molecular formula C31H36F4N6O2 and a molecular weight of 600.66 g/mol. Its IUPAC name is 2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164868847
Molecular FormulaC31H36F4N6O2
Molecular Weight600.66 g/mol
Exact Mass600.28
IUPAC Name2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@]3([C@H](F)c4nncn4C)CCO3)c1)C2=O
InChIInChI=1S/C31H36F4N6O2/c1-19(2)26-17-38(3)9-10-40(26)15-20-12-23-24(25(13-20)31(33,34)35)16-41(29(23)42)22-7-5-6-21(14-22)30(8-11-43-30)27(32)28-37-36-18-39(28)4/h5-7,12-14,18-19,26-27H,8-11,15-17H2,1-4H3/t26-,27-,30+/m1/s1
InChIKeyBMKRLMHTBGOLGV-ZKKGZRQESA-N
XLogP5.09
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.66
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164868847) is 2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@]3([C@H](F)c4nncn4C)CCO3)c1)C2=O.
What is the InChIKey of 2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is BMKRLMHTBGOLGV-ZKKGZRQESA-N. The full InChI is InChI=1S/C31H36F4N6O2/c1-19(2)26-17-38(3)9-10-40(26)15-20-12-23-24(25(13-20)31(33,34)35)16-41(29(23)42)22-7-5-6-21(14-22)30(8-11-43-30)27(32)28-37-36-18-39(28)4/h5-7,12-14,18-19,26-27H,8-11,15-17H2,1-4H3/t26-,27-,30+/m1/s1.
What are the key properties of 2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 600.66 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-2-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-2-yl]phenyl]-6-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164868847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).