2-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C34H40F2N2O2 — CID 123522490

IUPAC2-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CC1CCCCC1CN1CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)CCCC2
InChIInChI=1S/C34H40F2N2O2/c35-28-13-9-23(10-14-28)32(24-11-15-29(36)16-12-24)25-17-19-37(20-18-25)21-26-5-1-2-6-27(26)22-38-33(39)30-7-3-4-8-31(30)34(38)40/h9-16,26-27,39-40H,1-8,17-22H2
InChIKeySGJUIEFBXPXHMH-UHFFFAOYSA-N
MW546.70 g/mol
LogP7.46
Rot. Bonds6

About 2-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 123522490) has the molecular formula C34H40F2N2O2 and a molecular weight of 546.70 g/mol. Its IUPAC name is 2-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID123522490
Molecular FormulaC34H40F2N2O2
Molecular Weight546.70 g/mol
Exact Mass546.31
IUPAC Name2-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CC1CCCCC1CN1CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)CCCC2
InChIInChI=1S/C34H40F2N2O2/c35-28-13-9-23(10-14-28)32(24-11-15-29(36)16-12-24)25-17-19-37(20-18-25)21-26-5-1-2-6-27(26)22-38-33(39)30-7-3-4-8-31(30)34(38)40/h9-16,26-27,39-40H,1-8,17-22H2
InChIKeySGJUIEFBXPXHMH-UHFFFAOYSA-N
XLogP7.46
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

17-(2,3,4,5,6-Pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123242163
17-(3,5-Difluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123298077
17-(2,4,6-Trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123627757
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,12-triene-3,5-diol
CID 53723456
[1-[4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53755790
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 53774871
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
1-[[(3R,4S)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl]pyrrole-2,5-diol
CID 53966538
2-[4-[4-[(4-Fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54030180
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
4-[4-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 54338771

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 123522490) is 2-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1CC1CCCCC1CN1CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)CCCC2.
What is the InChIKey of 2-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is SGJUIEFBXPXHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N2O2/c35-28-13-9-23(10-14-28)32(24-11-15-29(36)16-12-24)25-17-19-37(20-18-25)21-26-5-1-2-6-27(26)22-38-33(39)30-7-3-4-8-31(30)34(38)40/h9-16,26-27,39-40H,1-8,17-22H2.
What are the key properties of 2-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 546.70 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 123522490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).