2-[4-[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C26H28ClF3N4O3 — CID 90715265

IUPAC2-[4-[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(c2cc(Cl)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1)N1CCCC1
InChIInChI=1S/C26H28ClF3N4O3/c27-22-14-20(32-11-9-31(10-12-32)17-23(35)33-7-1-2-8-33)13-19-16-34(25(36)24(19)22)15-18-3-5-21(6-4-18)37-26(28,29)30/h3-6,13-14,16,36H,1-2,7-12,15,17H2
InChIKeyZKZQNVPHIHQVDP-UHFFFAOYSA-N
MW536.98 g/mol
LogP4.69
Rot. Bonds6

About 2-[4-[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 90715265) has the molecular formula C26H28ClF3N4O3 and a molecular weight of 536.98 g/mol. Its IUPAC name is 2-[4-[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID90715265
Molecular FormulaC26H28ClF3N4O3
Molecular Weight536.98 g/mol
Exact Mass536.18
IUPAC Name2-[4-[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(c2cc(Cl)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1)N1CCCC1
InChIInChI=1S/C26H28ClF3N4O3/c27-22-14-20(32-11-9-31(10-12-32)17-23(35)33-7-1-2-8-33)13-19-16-34(25(36)24(19)22)15-18-3-5-21(6-4-18)37-26(28,29)30/h3-6,13-14,16,36H,1-2,7-12,15,17H2
InChIKeyZKZQNVPHIHQVDP-UHFFFAOYSA-N
XLogP4.69
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.98
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-Propylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90778566
5-(4-Methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90861329
7-Chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90876871
7-Chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90885263
7-Chloro-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90938748
7-Chloro-5-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90953838
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90986120
7-Chloro-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91048201
7-Chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91065403
5-(4-Ethylpiperazin-1-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91090330
7-Chloro-5-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91151924
3-[(4-Fluorophenyl)methyl]-8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 91172576

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 90715265) is 2-[4-[7-chloro-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-[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCN(c2cc(Cl)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1)N1CCCC1.
What is the InChIKey of 2-[4-[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is ZKZQNVPHIHQVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O3/c27-22-14-20(32-11-9-31(10-12-32)17-23(35)33-7-1-2-8-33)13-19-16-34(25(36)24(19)22)15-18-3-5-21(6-4-18)37-26(28,29)30/h3-6,13-14,16,36H,1-2,7-12,15,17H2.
What are the key properties of 2-[4-[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 536.98 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 90715265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).