1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

C28H26F3NO — CID 21480608

IUPAC1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESOC1(c2cccc(C(F)(F)F)c2)CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C28H26F3NO/c29-28(30,31)20-7-5-6-19(16-20)27(33)12-14-32(15-13-27)18-26-17-23(21-8-1-3-10-24(21)26)22-9-2-4-11-25(22)26/h1-11,16,23,33H,12-15,17-18H2
InChIKeyFAGFQKIZJSOAIB-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.82
Rot. Bonds3

About 1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 21480608) has the molecular formula C28H26F3NO and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID21480608
Molecular FormulaC28H26F3NO
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Name1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESOC1(c2cccc(C(F)(F)F)c2)CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C28H26F3NO/c29-28(30,31)20-7-5-6-19(16-20)27(33)12-14-32(15-13-27)18-26-17-23(21-8-1-3-10-24(21)26)22-9-2-4-11-25(22)26/h1-11,16,23,33H,12-15,17-18H2
InChIKeyFAGFQKIZJSOAIB-UHFFFAOYSA-N
XLogP5.82
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 21480608) is 1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is OC1(c2cccc(C(F)(F)F)c2)CCN(CC23CC(c4ccccc42)c2ccccc23)CC1.
What is the InChIKey of 1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is FAGFQKIZJSOAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO/c29-28(30,31)20-7-5-6-19(16-20)27(33)12-14-32(15-13-27)18-26-17-23(21-8-1-3-10-24(21)26)22-9-2-4-11-25(22)26/h1-11,16,23,33H,12-15,17-18H2.
What are the key properties of 1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 449.52 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 21480608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).