2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one

C53H46F4N2O4 — CID 123365027

IUPAC2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESO=C1c2ccc(OCc3cccc(-c4ccc(C5CCC(N6Cc7cc(OCc8cccc(-c9ccc(C(F)(F)F)cc9F)c8)ccc7C6=O)C5)cc4)c3)cc2CN1C1CCCC1
InChIInChI=1S/C53H46F4N2O4/c54-50-28-42(53(55,56)57)16-20-47(50)39-8-4-6-34(24-39)32-63-46-19-22-49-41(27-46)30-59(52(49)61)44-17-15-38(25-44)36-13-11-35(12-14-36)37-7-3-5-33(23-37)31-62-45-18-21-48-40(26-45)29-58(51(48)60)43-9-1-2-10-43/h3-8,11-14,16,18-24,26-28,38,43-44H,1-2,9-10,15,17,25,29-32H2
InChIKeySLRVFSQCHQFGSH-UHFFFAOYSA-N
MW850.95 g/mol
LogP12.53
Rot. Bonds11

About 2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one

2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 123365027) has the molecular formula C53H46F4N2O4 and a molecular weight of 850.95 g/mol. Its IUPAC name is 2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one
PubChem CID123365027
Molecular FormulaC53H46F4N2O4
Molecular Weight850.95 g/mol
Exact Mass850.34
IUPAC Name2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESO=C1c2ccc(OCc3cccc(-c4ccc(C5CCC(N6Cc7cc(OCc8cccc(-c9ccc(C(F)(F)F)cc9F)c8)ccc7C6=O)C5)cc4)c3)cc2CN1C1CCCC1
InChIInChI=1S/C53H46F4N2O4/c54-50-28-42(53(55,56)57)16-20-47(50)39-8-4-6-34(24-39)32-63-46-19-22-49-41(27-46)30-59(52(49)61)44-17-15-38(25-44)36-13-11-35(12-14-36)37-7-3-5-33(23-37)31-62-45-18-21-48-40(26-45)29-58(51(48)60)43-9-1-2-10-43/h3-8,11-14,16,18-24,26-28,38,43-44H,1-2,9-10,15,17,25,29-32H2
InChIKeySLRVFSQCHQFGSH-UHFFFAOYSA-N
XLogP12.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.95
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one with MolForge

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Related Compounds

3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid
CID 53390520
2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one
CID 53390600
2-cyclopentyl-5-[(3-phenylphenyl)methoxy]-3H-isoindol-1-one
CID 53390601
1-Cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 11721604
5-[2-Fluoro-4-[2-[3-fluoro-4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
CID 18961412
2-[[6-benzyloxy-4-(4-fluorophenyl)-2-isobutyl-1-oxo-1,2-dihydro-3-isoquinolinyl]methyl]-1H-isoindole-1,3(2H)-dione
CID 22175499
2-[[6-benzyloxy-4-(2-fluorophenyl)-2-isobutyl-1-oxo-1,2-dihydro-3-isoquinolinyl]methyl]-1H-isoindole-1,3(2H)-dione
CID 22175825
2-[[6-benzyloxy-4-(3-fluorophenyl)-2-isobutyl-1-oxo-1,2-dihydro-3-isoquinolinyl]methyl]-1H-isoindole-1,3(2H)-dione
CID 22176401
2-[3-[6-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione
CID 22594233
2-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one
CID 25073466
1,3-Dihydroisoindol-2-yl-[2-methyl-4-phenylmethoxy-5-(trifluoromethyl)phenyl]methanone
CID 58245959
2-cyclopentyl-5-[[3-(2-fluoro-4-methylphenyl)phenyl]methoxy]-3H-isoindol-1-one
CID 66805852

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one (CID 123365027) is 2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one is O=C1c2ccc(OCc3cccc(-c4ccc(C5CCC(N6Cc7cc(OCc8cccc(-c9ccc(C(F)(F)F)cc9F)c8)ccc7C6=O)C5)cc4)c3)cc2CN1C1CCCC1.
What is the InChIKey of 2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one?
The InChIKey is SLRVFSQCHQFGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46F4N2O4/c54-50-28-42(53(55,56)57)16-20-47(50)39-8-4-6-34(24-39)32-63-46-19-22-49-41(27-46)30-59(52(49)61)44-17-15-38(25-44)36-13-11-35(12-14-36)37-7-3-5-33(23-37)31-62-45-18-21-48-40(26-45)29-58(51(48)60)43-9-1-2-10-43/h3-8,11-14,16,18-24,26-28,38,43-44H,1-2,9-10,15,17,25,29-32H2.
What are the key properties of 2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one?
2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 850.95 g/mol, XLogP of 12.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 123365027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).