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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol

C29H28ClF3N2O2 — CID 155545274

IUPAC1-[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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
SMILESOC(COc1ccccc1C(F)(F)F)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C29H28ClF3N2O2/c30-22-9-10-24-21(16-22)8-7-20-4-3-13-34-28(20)27(24)19-11-14-35(15-12-19)17-23(36)18-37-26-6-2-1-5-25(26)29(31,32)33/h1-6,9-10,13,16,23,36H,7-8,11-12,14-15,17-18H2
InChIKeyKPVJFNCPIHKFDP-UHFFFAOYSA-N
MW529.00 g/mol
LogP6.19
Rot. Bonds5

About 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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol

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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 155545274) has the molecular formula C29H28ClF3N2O2 and a molecular weight of 529.00 g/mol. Its IUPAC name is 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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID155545274
Molecular FormulaC29H28ClF3N2O2
Molecular Weight529.00 g/mol
Exact Mass528.18
IUPAC Name1-[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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
SMILESOC(COc1ccccc1C(F)(F)F)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C29H28ClF3N2O2/c30-22-9-10-24-21(16-22)8-7-20-4-3-13-34-28(20)27(24)19-11-14-35(15-12-19)17-23(36)18-37-26-6-2-1-5-25(26)29(31,32)33/h1-6,9-10,13,16,23,36H,7-8,11-12,14-15,17-18H2
InChIKeyKPVJFNCPIHKFDP-UHFFFAOYSA-N
XLogP6.19
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.00
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol (CID 155545274) is 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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol is OC(COc1ccccc1C(F)(F)F)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is KPVJFNCPIHKFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N2O2/c30-22-9-10-24-21(16-22)8-7-20-4-3-13-34-28(20)27(24)19-11-14-35(15-12-19)17-23(36)18-37-26-6-2-1-5-25(26)29(31,32)33/h1-6,9-10,13,16,23,36H,7-8,11-12,14-15,17-18H2.
What are the key properties of 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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol?
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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 529.00 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 155545274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).