2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid

C33H34ClF3N2O2 — CID 166927011

IUPAC2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1C(F)(F)F
InChIInChI=1S/C33H34ClF3N2O2/c1-32(2,31(40)41)27-12-7-21(19-28(27)33(35,36)37)5-4-16-39-17-13-22(14-18-39)29-26-11-10-25(34)20-24(26)9-8-23-6-3-15-38-30(23)29/h3,6-7,10-12,15,19-20H,4-5,8-9,13-14,16-18H2,1-2H3,(H,40,41)
InChIKeyKPAWNQMEXRHIDD-UHFFFAOYSA-N
MW583.09 g/mol
LogP7.75
Rot. Bonds6

About 2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid

2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid (PubChem CID 166927011) has the molecular formula C33H34ClF3N2O2 and a molecular weight of 583.09 g/mol. Its IUPAC name is 2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid
PubChem CID166927011
Molecular FormulaC33H34ClF3N2O2
Molecular Weight583.09 g/mol
Exact Mass582.23
IUPAC Name2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1C(F)(F)F
InChIInChI=1S/C33H34ClF3N2O2/c1-32(2,31(40)41)27-12-7-21(19-28(27)33(35,36)37)5-4-16-39-17-13-22(14-18-39)29-26-11-10-25(34)20-24(26)9-8-23-6-3-15-38-30(23)29/h3,6-7,10-12,15,19-20H,4-5,8-9,13-14,16-18H2,1-2H3,(H,40,41)
InChIKeyKPAWNQMEXRHIDD-UHFFFAOYSA-N
XLogP7.75
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.09
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[3-[4-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]propyl]phenyl]-2-methylpropanoic acid
CID 166926980
13-chloro-2-[1-(3-chloropropyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 71723162
methyl 6-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]hexanoate
CID 178031502
5-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-N-hydroxypentanamide
CID 178031550
(2S)-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156733041
ethyl (2S)-2-amino-3-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propoxy]phenyl]propanoate
CID 156733057
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 18715431
S-ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate
CID 14554128
methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 18337336
(4-methylpiperazin-1-yl)methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 170271718
CID 89157201
CID 89157201
(2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol
CID 46893502

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid (CID 166927011) is 2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid?
The InChIKey is KPAWNQMEXRHIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N2O2/c1-32(2,31(40)41)27-12-7-21(19-28(27)33(35,36)37)5-4-16-39-17-13-22(14-18-39)29-26-11-10-25(34)20-24(26)9-8-23-6-3-15-38-30(23)29/h3,6-7,10-12,15,19-20H,4-5,8-9,13-14,16-18H2,1-2H3,(H,40,41).
What are the key properties of 2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid?
2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid has a molecular weight of 583.09 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 166927011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).