1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol

C24H29ClF3NO2 — CID 59060032

IUPAC1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol
SMILESCC(CN1CCCCC1CCOc1ccc(C(F)(F)F)cc1)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClF3NO2/c1-17(23(30)18-5-9-20(25)10-6-18)16-29-14-3-2-4-21(29)13-15-31-22-11-7-19(8-12-22)24(26,27)28/h5-12,17,21,23,30H,2-4,13-16H2,1H3
InChIKeyJVCNYCRGRKHRMZ-UHFFFAOYSA-N
MW455.95 g/mol
LogP6.35
Rot. Bonds8

About 1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol

1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol (PubChem CID 59060032) has the molecular formula C24H29ClF3NO2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol
PubChem CID59060032
Molecular FormulaC24H29ClF3NO2
Molecular Weight455.95 g/mol
Exact Mass455.18
IUPAC Name1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol
SMILESCC(CN1CCCCC1CCOc1ccc(C(F)(F)F)cc1)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClF3NO2/c1-17(23(30)18-5-9-20(25)10-6-18)16-29-14-3-2-4-21(29)13-15-31-22-11-7-19(8-12-22)24(26,27)28/h5-12,17,21,23,30H,2-4,13-16H2,1H3
InChIKeyJVCNYCRGRKHRMZ-UHFFFAOYSA-N
XLogP6.35
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol?
The IUPAC name of 1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol (CID 59060032) is 1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol?
The canonical SMILES for 1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol is CC(CN1CCCCC1CCOc1ccc(C(F)(F)F)cc1)C(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol?
The InChIKey is JVCNYCRGRKHRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3NO2/c1-17(23(30)18-5-9-20(25)10-6-18)16-29-14-3-2-4-21(29)13-15-31-22-11-7-19(8-12-22)24(26,27)28/h5-12,17,21,23,30H,2-4,13-16H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol?
1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol has a molecular weight of 455.95 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-methyl-3-[2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]propan-1-ol is sourced from PubChem (CID 59060032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).