4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid

C33H34ClF3N2O3 — CID 67227138

IUPAC4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4cccc(C(F)(F)F)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C33H34ClF3N2O3/c1-32(2)13-12-23(29(20-32)22-6-8-25(34)9-7-22)21-38-14-16-39(17-15-38)26-10-11-28(31(40)41)30(19-26)42-27-5-3-4-24(18-27)33(35,36)37/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,40,41)
InChIKeyFYUXCAUQZDQIPZ-UHFFFAOYSA-N
MW599.09 g/mol
LogP8.64
Rot. Bonds7

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 67227138) has the molecular formula C33H34ClF3N2O3 and a molecular weight of 599.09 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID67227138
Molecular FormulaC33H34ClF3N2O3
Molecular Weight599.09 g/mol
Exact Mass598.22
IUPAC Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4cccc(C(F)(F)F)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C33H34ClF3N2O3/c1-32(2)13-12-23(29(20-32)22-6-8-25(34)9-7-22)21-38-14-16-39(17-15-38)26-10-11-28(31(40)41)30(19-26)42-27-5-3-4-24(18-27)33(35,36)37/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,40,41)
InChIKeyFYUXCAUQZDQIPZ-UHFFFAOYSA-N
XLogP8.64
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.09
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid (CID 67227138) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4cccc(C(F)(F)F)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is FYUXCAUQZDQIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N2O3/c1-32(2)13-12-23(29(20-32)22-6-8-25(34)9-7-22)21-38-14-16-39(17-15-38)26-10-11-28(31(40)41)30(19-26)42-27-5-3-4-24(18-27)33(35,36)37/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,40,41).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid?
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid has a molecular weight of 599.09 g/mol, XLogP of 8.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 67227138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).