4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide

C33H36ClN5O2 — CID 67227810

IUPAC4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(N)=O)c(Oc4cccc5[nH]ncc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C33H36ClN5O2/c1-33(2)13-12-23(27(19-33)22-6-8-24(34)9-7-22)21-38-14-16-39(17-15-38)25-10-11-26(32(35)40)31(18-25)41-30-5-3-4-29-28(30)20-36-37-29/h3-11,18,20H,12-17,19,21H2,1-2H3,(H2,35,40)(H,36,37)
InChIKeyYZUALDARSUMLIV-UHFFFAOYSA-N
MW570.14 g/mol
LogP6.89
Rot. Bonds7

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide (PubChem CID 67227810) has the molecular formula C33H36ClN5O2 and a molecular weight of 570.14 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide
PubChem CID67227810
Molecular FormulaC33H36ClN5O2
Molecular Weight570.14 g/mol
Exact Mass569.26
IUPAC Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(N)=O)c(Oc4cccc5[nH]ncc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C33H36ClN5O2/c1-33(2)13-12-23(27(19-33)22-6-8-24(34)9-7-22)21-38-14-16-39(17-15-38)25-10-11-26(32(35)40)31(18-25)41-30-5-3-4-29-28(30)20-36-37-29/h3-11,18,20H,12-17,19,21H2,1-2H3,(H2,35,40)(H,36,37)
InChIKeyYZUALDARSUMLIV-UHFFFAOYSA-N
XLogP6.89
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.14
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-5-yloxy)benzoate
CID 67226621
N-[[5-chloro-6-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide
CID 142763729
N-[[5-chloro-6-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide
CID 142763725
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyanocyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide
CID 67225746
methyl 2-[2-chloro-3-(methoxymethoxy)phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 67226669
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(dimethylcarbamoyl)phenoxy]benzoate
CID 68666414
2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
CID 170583780
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 154408855
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylmorpholin-2-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indazol-4-yloxy)benzamide
CID 87316067
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
CID 67126461
tert-butyl (2S)-2-[[5-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]oxymethyl]morpholine-4-carboxylate
CID 46842814
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate
CID 58278195

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide (CID 67227810) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(N)=O)c(Oc4cccc5[nH]ncc45)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-(1H-indazol-4-yloxy)benzamide?
The InChIKey is YZUALDARSUMLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O2/c1-33(2)13-12-23(27(19-33)22-6-8-24(34)9-7-22)21-38-14-16-39(17-15-38)25-10-11-26(32(35)40)31(18-25)41-30-5-3-4-29-28(30)20-36-37-29/h3-11,18,20H,12-17,19,21H2,1-2H3,(H2,35,40)(H,36,37).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide?
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide has a molecular weight of 570.14 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(1H-indazol-4-yloxy)benzamide is sourced from PubChem (CID 67227810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).