6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C56H56F6N10O4 — CID 167546409

IUPAC6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-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(CN5CC[C@@H]6C[C@@H]65)cc4C(F)(F)F)C3=O)c2)COC1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@H]6C[C@H]65)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/2C28H28F3N5O2/c2*1-34-16-32-33-25(34)11-27(14-38-15-27)19-3-2-4-20(10-19)36-13-22-21(26(36)37)7-17(8-23(22)28(29,30)31)12-35-6-5-18-9-24(18)35/h2*2-4,7-8,10,16,18,24H,5-6,9,11-15H2,1H3/t2*18-,24+/m10/s1
InChIKeyBVRCATHUKIOGTM-KOQXUHDWSA-N
MW1047.12 g/mol
LogP8.20
Rot. Bonds12

About 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 167546409) has the molecular formula C56H56F6N10O4 and a molecular weight of 1047.12 g/mol. Its IUPAC name is 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-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-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID167546409
Molecular FormulaC56H56F6N10O4
Molecular Weight1047.12 g/mol
Exact Mass1046.44
IUPAC Name6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-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(CN5CC[C@@H]6C[C@@H]65)cc4C(F)(F)F)C3=O)c2)COC1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@H]6C[C@H]65)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/2C28H28F3N5O2/c2*1-34-16-32-33-25(34)11-27(14-38-15-27)19-3-2-4-20(10-19)36-13-22-21(26(36)37)7-17(8-23(22)28(29,30)31)12-35-6-5-18-9-24(18)35/h2*2-4,7-8,10,16,18,24H,5-6,9,11-15H2,1H3/t2*18-,24+/m10/s1
InChIKeyBVRCATHUKIOGTM-KOQXUHDWSA-N
XLogP8.20
TPSA126.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.12
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-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-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-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-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 167546409) is 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-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-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-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-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-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(CN5CC[C@@H]6C[C@@H]65)cc4C(F)(F)F)C3=O)c2)COC1.Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@H]6C[C@H]65)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-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 BVRCATHUKIOGTM-KOQXUHDWSA-N. The full InChI is InChI=1S/2C28H28F3N5O2/c2*1-34-16-32-33-25(34)11-27(14-38-15-27)19-3-2-4-20(10-19)36-13-22-21(26(36)37)7-17(8-23(22)28(29,30)31)12-35-6-5-18-9-24(18)35/h2*2-4,7-8,10,16,18,24H,5-6,9,11-15H2,1H3/t2*18-,24+/m10/s1.
What are the key properties of 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-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 1047.12 g/mol, XLogP of 8.20, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-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 167546409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).