1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

C25H30F3NO4 — CID 12805490

IUPAC1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCOc1cc2c(cc1OC)C(CN1CCC(O)(c3cccc(C(F)(F)F)c3)CC1)OCCC2
InChIInChI=1S/C25H30F3NO4/c1-31-21-13-17-5-4-12-33-23(20(17)15-22(21)32-2)16-29-10-8-24(30,9-11-29)18-6-3-7-19(14-18)25(26,27)28/h3,6-7,13-15,23,30H,4-5,8-12,16H2,1-2H3
InChIKeySAMVZJZZONAMNE-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.71
Rot. Bonds5

About 1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 12805490) has the molecular formula C25H30F3NO4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID12805490
Molecular FormulaC25H30F3NO4
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Name1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCOc1cc2c(cc1OC)C(CN1CCC(O)(c3cccc(C(F)(F)F)c3)CC1)OCCC2
InChIInChI=1S/C25H30F3NO4/c1-31-21-13-17-5-4-12-33-23(20(17)15-22(21)32-2)16-29-10-8-24(30,9-11-29)18-6-3-7-19(14-18)25(26,27)28/h3,6-7,13-15,23,30H,4-5,8-12,16H2,1-2H3
InChIKeySAMVZJZZONAMNE-UHFFFAOYSA-N
XLogP4.71
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 12805490) is 1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is COc1cc2c(cc1OC)C(CN1CCC(O)(c3cccc(C(F)(F)F)c3)CC1)OCCC2.
What is the InChIKey of 1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is SAMVZJZZONAMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO4/c1-31-21-13-17-5-4-12-33-23(20(17)15-22(21)32-2)16-29-10-8-24(30,9-11-29)18-6-3-7-19(14-18)25(26,27)28/h3,6-7,13-15,23,30H,4-5,8-12,16H2,1-2H3.
What are the key properties of 1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 465.51 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 12805490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).