[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-methylsulfanyl-3,7,8-triazabicyclo[4.3.1]dec-8-en-9-yl)methanone

C21H26F4N4OS — CID 144955055

IUPAC[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-methylsulfanyl-3,7,8-triazabicyclo[4.3.1]dec-8-en-9-yl)methanone
SMILESCSN1CCC2CC(C1)C(C(=O)N1CCC(c3cccc(F)c3C(F)(F)F)CC1)=NN2
InChIInChI=1S/C21H26F4N4OS/c1-31-29-10-7-15-11-14(12-29)19(27-26-15)20(30)28-8-5-13(6-9-28)16-3-2-4-17(22)18(16)21(23,24)25/h2-4,13-15,26H,5-12H2,1H3
InChIKeyCVGAIKWDBDBIND-UHFFFAOYSA-N
MW458.53 g/mol
LogP3.87
Rot. Bonds3

About [4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-methylsulfanyl-3,7,8-triazabicyclo[4.3.1]dec-8-en-9-yl)methanone

[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-methylsulfanyl-3,7,8-triazabicyclo[4.3.1]dec-8-en-9-yl)methanone (PubChem CID 144955055) has the molecular formula C21H26F4N4OS and a molecular weight of 458.53 g/mol. Its IUPAC name is [4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-methylsulfanyl-3,7,8-triazabicyclo[4.3.1]dec-8-en-9-yl)methanone.

Molecular Properties

Compound Name[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-methylsulfanyl-3,7,8-triazabicyclo[4.3.1]dec-8-en-9-yl)methanone
PubChem CID144955055
Molecular FormulaC21H26F4N4OS
Molecular Weight458.53 g/mol
Exact Mass458.18
IUPAC Name[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-methylsulfanyl-3,7,8-triazabicyclo[4.3.1]dec-8-en-9-yl)methanone
SMILESCSN1CCC2CC(C1)C(C(=O)N1CCC(c3cccc(F)c3C(F)(F)F)CC1)=NN2
InChIInChI=1S/C21H26F4N4OS/c1-31-29-10-7-15-11-14(12-29)19(27-26-15)20(30)28-8-5-13(6-9-28)16-3-2-4-17(22)18(16)21(23,24)25/h2-4,13-15,26H,5-12H2,1H3
InChIKeyCVGAIKWDBDBIND-UHFFFAOYSA-N
XLogP3.87
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone
CID 118483340
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 175791183
3-[4-[3-tert-butyl-4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 159351563
[4-(3-ethoxyoxetan-3-yl)phenyl]-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 156537882
(5-ethyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 162593324
3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[2-[[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonitrile
CID 131966455
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone
CID 166919322
(6-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 171613793
(1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 171613794
[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 158898127
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone
CID 167682590
(1-ethyl-6-methylsulfanyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 171613808

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-methylsulfanyl-3,7,8-triazabicyclo[4.3.1]dec-8-en-9-yl)methanone?
The IUPAC name of [4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-methylsulfanyl-3,7,8-triazabicyclo[4.3.1]dec-8-en-9-yl)methanone (CID 144955055) is [4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-methylsulfanyl-3,7,8-triazabicyclo[4.3.1]dec-8-en-9-yl)methanone.
What is the SMILES notation for [4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-methylsulfanyl-3,7,8-triazabicyclo[4.3.1]dec-8-en-9-yl)methanone?
The canonical SMILES for [4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-methylsulfanyl-3,7,8-triazabicyclo[4.3.1]dec-8-en-9-yl)methanone is CSN1CCC2CC(C1)C(C(=O)N1CCC(c3cccc(F)c3C(F)(F)F)CC1)=NN2.
What is the InChIKey of [4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-methylsulfanyl-3,7,8-triazabicyclo[4.3.1]dec-8-en-9-yl)methanone?
The InChIKey is CVGAIKWDBDBIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N4OS/c1-31-29-10-7-15-11-14(12-29)19(27-26-15)20(30)28-8-5-13(6-9-28)16-3-2-4-17(22)18(16)21(23,24)25/h2-4,13-15,26H,5-12H2,1H3.
What are the key properties of [4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-methylsulfanyl-3,7,8-triazabicyclo[4.3.1]dec-8-en-9-yl)methanone?
[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-methylsulfanyl-3,7,8-triazabicyclo[4.3.1]dec-8-en-9-yl)methanone has a molecular weight of 458.53 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-methylsulfanyl-3,7,8-triazabicyclo[4.3.1]dec-8-en-9-yl)methanone is sourced from PubChem (CID 144955055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).