1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfinyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine

C25H24F3NOS — CID 22754335

IUPAC1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfinyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine
SMILESO=S(c1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1ccccc1C=C2)C(F)(F)F
InChIInChI=1S/C25H24F3NOS/c26-25(27,28)31(30)21-10-9-19-8-7-18-3-1-2-4-22(18)24(23(19)15-21)20-11-13-29(14-12-20)16-17-5-6-17/h1-4,7-10,15,17H,5-6,11-14,16H2
InChIKeyOWBUMNJHRODBCF-UHFFFAOYSA-N
MW443.53 g/mol
LogP6.11
Rot. Bonds3

About 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfinyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine

1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfinyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine (PubChem CID 22754335) has the molecular formula C25H24F3NOS and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfinyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfinyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine
PubChem CID22754335
Molecular FormulaC25H24F3NOS
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfinyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine
SMILESO=S(c1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1ccccc1C=C2)C(F)(F)F
InChIInChI=1S/C25H24F3NOS/c26-25(27,28)31(30)21-10-9-19-8-7-18-3-1-2-4-22(18)24(23(19)15-21)20-11-13-29(14-12-20)16-17-5-6-17/h1-4,7-10,15,17H,5-6,11-14,16H2
InChIKeyOWBUMNJHRODBCF-UHFFFAOYSA-N
XLogP6.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine
CID 22397831
MK-160
CID 3085262
1-Methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine
CID 21428762
1-(Cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid
CID 90673678
1-Ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine
CID 11631384
4-[2-Methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine
CID 11653143
4-[2-Methyl-3-(trifluoromethylsulfonyl)phenyl]-1-propylpiperidine
CID 11667434
1-(Cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;hydrochloride
CID 19734458
4-[5-(Trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;hydrochloride
CID 20464535
4-[5-(Trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine
CID 20464536
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfinyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine?
The IUPAC name of 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfinyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine (CID 22754335) is 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfinyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfinyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfinyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine is O=S(c1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1ccccc1C=C2)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfinyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine?
The InChIKey is OWBUMNJHRODBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NOS/c26-25(27,28)31(30)21-10-9-19-8-7-18-3-1-2-4-22(18)24(23(19)15-21)20-11-13-29(14-12-20)16-17-5-6-17/h1-4,7-10,15,17H,5-6,11-14,16H2.
What are the key properties of 1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfinyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine?
1-(cyclopropylmethyl)-4-[5-(trifluoromethylsulfinyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine has a molecular weight of 443.53 g/mol, XLogP of 6.11, 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-(trifluoromethylsulfinyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine is sourced from PubChem (CID 22754335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).