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

C30H34F3N5O2 — CID 155190697

IUPAC6-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H]1C[C@H](C)CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1
InChIInChI=1S/C30H34F3N5O2/c1-19-7-20(2)13-37(12-19)14-21-8-24-25(26(9-21)30(31,32)33)15-38(28(24)39)23-6-4-5-22(10-23)29(16-40-17-29)11-27-35-34-18-36(27)3/h4-6,8-10,18-20H,7,11-17H2,1-3H3/t19-,20+
InChIKeyUUHIJLSSAJDQFT-BGYRXZFFSA-N
MW553.63 g/mol
LogP4.98
Rot. Bonds6

About 6-[[(3S,5R)-3,5-dimethylpiperidin-1-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-[[(3S,5R)-3,5-dimethylpiperidin-1-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 155190697) has the molecular formula C30H34F3N5O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is 6-[[(3S,5R)-3,5-dimethylpiperidin-1-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-[[(3S,5R)-3,5-dimethylpiperidin-1-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 CID155190697
Molecular FormulaC30H34F3N5O2
Molecular Weight553.63 g/mol
Exact Mass553.27
IUPAC Name6-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H]1C[C@H](C)CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1
InChIInChI=1S/C30H34F3N5O2/c1-19-7-20(2)13-37(12-19)14-21-8-24-25(26(9-21)30(31,32)33)15-38(28(24)39)23-6-4-5-22(10-23)29(16-40-17-29)11-27-35-34-18-36(27)3/h4-6,8-10,18-20H,7,11-17H2,1-3H3/t19-,20+
InChIKeyUUHIJLSSAJDQFT-BGYRXZFFSA-N
XLogP4.98
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[[(3S,5R)-3,5-dimethylpiperidin-1-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-[[(3S,5R)-3,5-dimethylpiperidin-1-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-[[(3S,5R)-3,5-dimethylpiperidin-1-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 155190697) is 6-[[(3S,5R)-3,5-dimethylpiperidin-1-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-[[(3S,5R)-3,5-dimethylpiperidin-1-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-[[(3S,5R)-3,5-dimethylpiperidin-1-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 C[C@@H]1C[C@H](C)CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1.
What is the InChIKey of 6-[[(3S,5R)-3,5-dimethylpiperidin-1-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 UUHIJLSSAJDQFT-BGYRXZFFSA-N. The full InChI is InChI=1S/C30H34F3N5O2/c1-19-7-20(2)13-37(12-19)14-21-8-24-25(26(9-21)30(31,32)33)15-38(28(24)39)23-6-4-5-22(10-23)29(16-40-17-29)11-27-35-34-18-36(27)3/h4-6,8-10,18-20H,7,11-17H2,1-3H3/t19-,20+.
What are the key properties of 6-[[(3S,5R)-3,5-dimethylpiperidin-1-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-[[(3S,5R)-3,5-dimethylpiperidin-1-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 553.63 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,5R)-3,5-dimethylpiperidin-1-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 155190697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).