5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one

C41H42F3N5O2 — CID 170450450

IUPAC5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(N3CCN(CC4CCN(c5ccc(C6=C(c7ccc(C(F)(F)F)nc7)CCCc7cc(O)ccc76)cc5)CC4)CC3)ccc21
InChIInChI=1S/C41H42F3N5O2/c42-41(43,44)38-13-6-30(24-45-38)35-3-1-2-29-23-34(50)10-12-36(29)39(35)28-4-7-32(8-5-28)48-16-14-27(15-17-48)26-47-18-20-49(21-19-47)33-9-11-37-31(22-33)25-46-40(37)51/h4-13,22-24,27,50H,1-3,14-21,25-26H2,(H,46,51)
InChIKeyDQCUHZRIOYIBLL-UHFFFAOYSA-N
MW693.81 g/mol
LogP7.38
Rot. Bonds6

About 5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one

5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one (PubChem CID 170450450) has the molecular formula C41H42F3N5O2 and a molecular weight of 693.81 g/mol. Its IUPAC name is 5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
PubChem CID170450450
Molecular FormulaC41H42F3N5O2
Molecular Weight693.81 g/mol
Exact Mass693.33
IUPAC Name5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(N3CCN(CC4CCN(c5ccc(C6=C(c7ccc(C(F)(F)F)nc7)CCCc7cc(O)ccc76)cc5)CC4)CC3)ccc21
InChIInChI=1S/C41H42F3N5O2/c42-41(43,44)38-13-6-30(24-45-38)35-3-1-2-29-23-34(50)10-12-36(29)39(35)28-4-7-32(8-5-28)48-16-14-27(15-17-48)26-47-18-20-49(21-19-47)33-9-11-37-31(22-33)25-46-40(37)51/h4-13,22-24,27,50H,1-3,14-21,25-26H2,(H,46,51)
InChIKeyDQCUHZRIOYIBLL-UHFFFAOYSA-N
XLogP7.38
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.81
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one (CID 170450450) is 5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(N3CCN(CC4CCN(c5ccc(C6=C(c7ccc(C(F)(F)F)nc7)CCCc7cc(O)ccc76)cc5)CC4)CC3)ccc21.
What is the InChIKey of 5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is DQCUHZRIOYIBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F3N5O2/c42-41(43,44)38-13-6-30(24-45-38)35-3-1-2-29-23-34(50)10-12-36(29)39(35)28-4-7-32(8-5-28)48-16-14-27(15-17-48)26-47-18-20-49(21-19-47)33-9-11-37-31(22-33)25-46-40(37)51/h4-13,22-24,27,50H,1-3,14-21,25-26H2,(H,46,51).
What are the key properties of 5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 693.81 g/mol, XLogP of 7.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-[4-[2-hydroxy-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 170450450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).