[8-(piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate

C17H16F3NO4S — CID 132837547

IUPAC[8-(piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate
SMILESO=C(c1cccc2cccc(OS(=O)(=O)C(F)(F)F)c12)N1CCCCC1
InChIInChI=1S/C17H16F3NO4S/c18-17(19,20)26(23,24)25-14-9-5-7-12-6-4-8-13(15(12)14)16(22)21-10-2-1-3-11-21/h4-9H,1-3,10-11H2
InChIKeyNPBGPXNZESLYDI-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.69
Rot. Bonds3

About [8-(piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate

[8-(piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 132837547) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is [8-(piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-(piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID132837547
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name[8-(piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate
SMILESO=C(c1cccc2cccc(OS(=O)(=O)C(F)(F)F)c12)N1CCCCC1
InChIInChI=1S/C17H16F3NO4S/c18-17(19,20)26(23,24)25-14-9-5-7-12-6-4-8-13(15(12)14)16(22)21-10-2-1-3-11-21/h4-9H,1-3,10-11H2
InChIKeyNPBGPXNZESLYDI-UHFFFAOYSA-N
XLogP3.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(8-Hydroxynaphthalen-1-yl)(piperidin-1-yl)methanone
CID 660137
[2-[4-[[(E)-3-(4-acetylphenyl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 17866220
[2-[4-[[(E)-3-(3-acetylphenyl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 17866242
[2-[4-[[4-[4-(methylcarbamoyl)phenyl]benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 17895586
[2-[4-[[4-[3-(methylcarbamoyl)phenyl]benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 17895587
[2-[4-[[4-(4-acetylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 18797033
2-(4-(4-Phenylbenzoylamino)butyl)-7-trifluoromethylsulfonyloxy-1,2,3,4-tetrahydroisoquinoline
CID 18797049
[2-[4-[[4-(2-methylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 44297596
[2-[4-[(3-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 44297665
[2-[4-[(3-methyl-4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 44297720
(3-Hydroxynaphthalen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 24819718
[2-[4-[[4-(3-carbamoylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 9959844

Frequently Asked Questions

What is the IUPAC name of [8-(piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [8-(piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate (CID 132837547) is [8-(piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-(piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-(piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate is O=C(c1cccc2cccc(OS(=O)(=O)C(F)(F)F)c12)N1CCCCC1.
What is the InChIKey of [8-(piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is NPBGPXNZESLYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c18-17(19,20)26(23,24)25-14-9-5-7-12-6-4-8-13(15(12)14)16(22)21-10-2-1-3-11-21/h4-9H,1-3,10-11H2.
What are the key properties of [8-(piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate?
[8-(piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 387.38 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 132837547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).