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

C25H23F4NS — CID 21428742

IUPAC1-(cyclopropylmethyl)-4-[5-fluoro-14-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine
SMILESFc1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1cc(SC(F)(F)F)ccc1C=C2
InChIInChI=1S/C25H23F4NS/c26-20-7-5-17-3-4-18-6-8-21(31-25(27,28)29)14-23(18)24(22(17)13-20)19-9-11-30(12-10-19)15-16-1-2-16/h3-8,13-14,16H,1-2,9-12,15H2
InChIKeyYGLDMFDFPUXRQY-UHFFFAOYSA-N
MW445.53 g/mol
LogP7.23
Rot. Bonds3

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

1-(cyclopropylmethyl)-4-[5-fluoro-14-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine (PubChem CID 21428742) has the molecular formula C25H23F4NS and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[5-fluoro-14-(trifluoromethylsulfanyl)-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-fluoro-14-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine
PubChem CID21428742
Molecular FormulaC25H23F4NS
Molecular Weight445.53 g/mol
Exact Mass445.15
IUPAC Name1-(cyclopropylmethyl)-4-[5-fluoro-14-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine
SMILESFc1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1cc(SC(F)(F)F)ccc1C=C2
InChIInChI=1S/C25H23F4NS/c26-20-7-5-17-3-4-18-6-8-21(31-25(27,28)29)14-23(18)24(22(17)13-20)19-9-11-30(12-10-19)15-16-1-2-16/h3-8,13-14,16H,1-2,9-12,15H2
InChIKeyYGLDMFDFPUXRQY-UHFFFAOYSA-N
XLogP7.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluoro-14-(trifluoromethylsulfanyl)-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-fluoro-14-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine (CID 21428742) is 1-(cyclopropylmethyl)-4-[5-fluoro-14-(trifluoromethylsulfanyl)-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-fluoro-14-(trifluoromethylsulfanyl)-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-fluoro-14-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine is Fc1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1cc(SC(F)(F)F)ccc1C=C2.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[5-fluoro-14-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine?
The InChIKey is YGLDMFDFPUXRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4NS/c26-20-7-5-17-3-4-18-6-8-21(31-25(27,28)29)14-23(18)24(22(17)13-20)19-9-11-30(12-10-19)15-16-1-2-16/h3-8,13-14,16H,1-2,9-12,15H2.
What are the key properties of 1-(cyclopropylmethyl)-4-[5-fluoro-14-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine?
1-(cyclopropylmethyl)-4-[5-fluoro-14-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine has a molecular weight of 445.53 g/mol, XLogP of 7.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[5-fluoro-14-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]piperidine is sourced from PubChem (CID 21428742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).