1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol

C49H61ClF4N4O4 — CID 157162601

IUPAC1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
SMILESCOc1ccccc1N1CCN(CC2CCCCC2(O)c2ccc(F)c(Cl)c2)CC1.COc1ccccc1N1CCN(CC2CCCCC2(O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H31F3N2O2.C24H30ClFN2O2/c1-32-23-11-3-2-10-22(23)30-15-13-29(14-16-30)18-21-7-4-5-12-24(21,31)19-8-6-9-20(17-19)25(26,27)28;1-30-23-8-3-2-7-22(23)28-14-12-27(13-15-28)17-19-6-4-5-11-24(19,29)18-9-10-21(26)20(25)16-18/h2-3,6,8-11,17,21,31H,4-5,7,12-16,18H2,1H3;2-3,7-10,16,19,29H,4-6,11-15,17H2,1H3
InChIKeyAMNWJYVTYHNUCV-UHFFFAOYSA-N
MW881.50 g/mol
LogP9.60
Rot. Bonds10

About 1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol

1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol (PubChem CID 157162601) has the molecular formula C49H61ClF4N4O4 and a molecular weight of 881.50 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
PubChem CID157162601
Molecular FormulaC49H61ClF4N4O4
Molecular Weight881.50 g/mol
Exact Mass880.43
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
SMILESCOc1ccccc1N1CCN(CC2CCCCC2(O)c2ccc(F)c(Cl)c2)CC1.COc1ccccc1N1CCN(CC2CCCCC2(O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H31F3N2O2.C24H30ClFN2O2/c1-32-23-11-3-2-10-22(23)30-15-13-29(14-16-30)18-21-7-4-5-12-24(21,31)19-8-6-9-20(17-19)25(26,27)28;1-30-23-8-3-2-7-22(23)28-14-12-27(13-15-28)17-19-6-4-5-11-24(19,29)18-9-10-21(26)20(25)16-18/h2-3,6,8-11,17,21,31H,4-5,7,12-16,18H2,1H3;2-3,7-10,16,19,29H,4-6,11-15,17H2,1H3
InChIKeyAMNWJYVTYHNUCV-UHFFFAOYSA-N
XLogP9.60
TPSA71.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.50
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol (CID 157162601) is 1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol is COc1ccccc1N1CCN(CC2CCCCC2(O)c2ccc(F)c(Cl)c2)CC1.COc1ccccc1N1CCN(CC2CCCCC2(O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol?
The InChIKey is AMNWJYVTYHNUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O2.C24H30ClFN2O2/c1-32-23-11-3-2-10-22(23)30-15-13-29(14-16-30)18-21-7-4-5-12-24(21,31)19-8-6-9-20(17-19)25(26,27)28;1-30-23-8-3-2-7-22(23)28-14-12-27(13-15-28)17-19-6-4-5-11-24(19,29)18-9-10-21(26)20(25)16-18/h2-3,6,8-11,17,21,31H,4-5,7,12-16,18H2,1H3;2-3,7-10,16,19,29H,4-6,11-15,17H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol?
1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol has a molecular weight of 881.50 g/mol, XLogP of 9.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol is sourced from PubChem (CID 157162601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).