2-[4-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C26H29F3N4O3 — CID 91274072

IUPAC2-[4-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(c2ccc3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1)N1CCCC1
InChIInChI=1S/C26H29F3N4O3/c27-26(28,29)36-22-6-3-19(4-7-22)16-33-17-20-15-21(5-8-23(20)25(33)35)31-13-11-30(12-14-31)18-24(34)32-9-1-2-10-32/h3-8,15,17,35H,1-2,9-14,16,18H2
InChIKeyYICROLUZHYPFID-UHFFFAOYSA-N
MW502.54 g/mol
LogP4.04
Rot. Bonds6

About 2-[4-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 91274072) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is 2-[4-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID91274072
Molecular FormulaC26H29F3N4O3
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC Name2-[4-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(c2ccc3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1)N1CCCC1
InChIInChI=1S/C26H29F3N4O3/c27-26(28,29)36-22-6-3-19(4-7-22)16-33-17-20-15-21(5-8-23(20)25(33)35)31-13-11-30(12-14-31)18-24(34)32-9-1-2-10-32/h3-8,15,17,35H,1-2,9-14,16,18H2
InChIKeyYICROLUZHYPFID-UHFFFAOYSA-N
XLogP4.04
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-Propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
CID 69143559
1-Isoindol-2-yl-6-[4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]hexan-1-one
CID 69144475
1-[5-(3-Pyrrolidin-1-ylpropoxy)isoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
CID 69144611
1-(5-Methoxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
CID 69145002
1-(5-Hydroxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
CID 69145432
7-Methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90704649
5-Morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90710305
2-[4-[7-Chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 90715265
7-Methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90724446
7-Methyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90729078
5-(1,3,4,6,7,8,9,9a-Octahydropyrido[1,2-a]pyrazin-2-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90771213
5-(4-Propylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90778566

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 91274072) is 2-[4-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCN(c2ccc3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1)N1CCCC1.
What is the InChIKey of 2-[4-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is YICROLUZHYPFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3/c27-26(28,29)36-22-6-3-19(4-7-22)16-33-17-20-15-21(5-8-23(20)25(33)35)31-13-11-30(12-14-31)18-24(34)32-9-1-2-10-32/h3-8,15,17,35H,1-2,9-14,16,18H2.
What are the key properties of 2-[4-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 502.54 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 91274072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).