4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol

C32H28F6N2O4 — CID 11664473

IUPAC4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol
SMILESOC1(C(c2ccc(OC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc2)CCN(Cc2ccc(Oc3ccccn3)cc2)CC1
InChIInChI=1S/C32H28F6N2O4/c33-31(34,35)43-26-12-6-23(7-13-26)29(24-8-14-27(15-9-24)44-32(36,37)38)30(41)16-19-40(20-17-30)21-22-4-10-25(11-5-22)42-28-3-1-2-18-39-28/h1-15,18,29,41H,16-17,19-21H2
InChIKeyZPOLARRAESKSMX-UHFFFAOYSA-N
MW618.57 g/mol
LogP7.83
Rot. Bonds9

About 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol

4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol (PubChem CID 11664473) has the molecular formula C32H28F6N2O4 and a molecular weight of 618.57 g/mol. Its IUPAC name is 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol
PubChem CID11664473
Molecular FormulaC32H28F6N2O4
Molecular Weight618.57 g/mol
Exact Mass618.20
IUPAC Name4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol
SMILESOC1(C(c2ccc(OC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc2)CCN(Cc2ccc(Oc3ccccn3)cc2)CC1
InChIInChI=1S/C32H28F6N2O4/c33-31(34,35)43-26-12-6-23(7-13-26)29(24-8-14-27(15-9-24)44-32(36,37)38)30(41)16-19-40(20-17-30)21-22-4-10-25(11-5-22)42-28-3-1-2-18-39-28/h1-15,18,29,41H,16-17,19-21H2
InChIKeyZPOLARRAESKSMX-UHFFFAOYSA-N
XLogP7.83
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.57
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol?
The IUPAC name of 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol (CID 11664473) is 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol?
The canonical SMILES for 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol is OC1(C(c2ccc(OC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc2)CCN(Cc2ccc(Oc3ccccn3)cc2)CC1.
What is the InChIKey of 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol?
The InChIKey is ZPOLARRAESKSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6N2O4/c33-31(34,35)43-26-12-6-23(7-13-26)29(24-8-14-27(15-9-24)44-32(36,37)38)30(41)16-19-40(20-17-30)21-22-4-10-25(11-5-22)42-28-3-1-2-18-39-28/h1-15,18,29,41H,16-17,19-21H2.
What are the key properties of 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol?
4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol has a molecular weight of 618.57 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 11664473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).