1-(cyclopropylmethyl)-4-[5-methyl-14-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine

C26H26F3NO2S — CID 21428743

IUPAC1-(cyclopropylmethyl)-4-[5-methyl-14-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine
SMILESCc1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1cc(S(=O)(=O)C(F)(F)F)ccc1C=C2
InChIInChI=1S/C26H26F3NO2S/c1-17-2-5-19-6-7-20-8-9-22(33(31,32)26(27,28)29)15-24(20)25(23(19)14-17)21-10-12-30(13-11-21)16-18-3-4-18/h2,5-9,14-15,18H,3-4,10-13,16H2,1H3
InChIKeyHHXZZZXGDATMSC-UHFFFAOYSA-N
MW473.56 g/mol
LogP6.08
Rot. Bonds3

About 1-(cyclopropylmethyl)-4-[5-methyl-14-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine

1-(cyclopropylmethyl)-4-[5-methyl-14-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine (PubChem CID 21428743) has the molecular formula C26H26F3NO2S and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[5-methyl-14-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[5-methyl-14-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine
PubChem CID21428743
Molecular FormulaC26H26F3NO2S
Molecular Weight473.56 g/mol
Exact Mass473.16
IUPAC Name1-(cyclopropylmethyl)-4-[5-methyl-14-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine
SMILESCc1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1cc(S(=O)(=O)C(F)(F)F)ccc1C=C2
InChIInChI=1S/C26H26F3NO2S/c1-17-2-5-19-6-7-20-8-9-22(33(31,32)26(27,28)29)15-24(20)25(23(19)14-17)21-10-12-30(13-11-21)16-18-3-4-18/h2,5-9,14-15,18H,3-4,10-13,16H2,1H3
InChIKeyHHXZZZXGDATMSC-UHFFFAOYSA-N
XLogP6.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[5-methyl-14-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine?
The IUPAC name of 1-(cyclopropylmethyl)-4-[5-methyl-14-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine (CID 21428743) is 1-(cyclopropylmethyl)-4-[5-methyl-14-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[5-methyl-14-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[5-methyl-14-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine is Cc1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1cc(S(=O)(=O)C(F)(F)F)ccc1C=C2.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[5-methyl-14-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine?
The InChIKey is HHXZZZXGDATMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO2S/c1-17-2-5-19-6-7-20-8-9-22(33(31,32)26(27,28)29)15-24(20)25(23(19)14-17)21-10-12-30(13-11-21)16-18-3-4-18/h2,5-9,14-15,18H,3-4,10-13,16H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-4-[5-methyl-14-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine?
1-(cyclopropylmethyl)-4-[5-methyl-14-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine has a molecular weight of 473.56 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[5-methyl-14-(trifluoromethylsulfonyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine is sourced from PubChem (CID 21428743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).