1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid

C22H22F3NO5S — CID 3068919

IUPAC1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid
SMILESCN1CCC(C2Oc3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H20F3NOS.C2H2O4/c1-24-10-8-13(9-11-24)19-15-12-14(20(21,22)23)6-7-17(15)26-18-5-3-2-4-16(18)25-19;3-1(4)2(5)6/h2-7,12-13,19H,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeySMYLDDKINXYSTC-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.79
Rot. Bonds1

About 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid

1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid (PubChem CID 3068919) has the molecular formula C22H22F3NO5S and a molecular weight of 469.48 g/mol. Its IUPAC name is 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid
PubChem CID3068919
Molecular FormulaC22H22F3NO5S
Molecular Weight469.48 g/mol
Exact Mass469.12
IUPAC Name1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid
SMILESCN1CCC(C2Oc3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H20F3NOS.C2H2O4/c1-24-10-8-13(9-11-24)19-15-12-14(20(21,22)23)6-7-17(15)26-18-5-3-2-4-16(18)25-19;3-1(4)2(5)6/h2-7,12-13,19H,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeySMYLDDKINXYSTC-UHFFFAOYSA-N
XLogP4.79
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(11H-dibenzo[b,e][1,4]oxathiepin-11-yl)propyl]piperidine
CID 9549148
methyl 11-(1-methyl-4-piperidinyl)-11H-dibenzo[b,e][1,4]oxathiepin-2-yl ether
CID 9549681
3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid
CID 15945794
1-Methyl-4-piperidinyl 2-{[2-(trifluoromethyl)phenyl]sulfanyl}phenyl ether
CID 14400560
CID 14400561
CID 14400561
Piperidine, 1-methyl-4-(2-(trifluoromethyl)-11H-dibenz(b,f)(1,4)oxathiepin-11-yl)-, ethanedioate, hydrate (1:1:1)
CID 3067912
Piperidine, 4-(7-fluoro-2-methoxy-11H-dibenz(b,e)(1,4)oxathiepin-11-yl)-1-methyl-, (Z)-2-butenedioate (1:1)
CID 6448196
Piperidine, 4-(7-fluoro-2-((trifluoromethyl)thio)-11H-dibenz(b,e)(1,4)oxathiepin-11-yl)-1-methyl-, (Z)-2-butenedioate
CID 6448197
Piperidine, 4-(2-methoxy-11H-dibenz(b,e)(1,4)oxathiepin-11-yl)-1-methyl-, (Z)-2-butenedioate (1:1)
CID 6448200
3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine
CID 4248713
1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperidine-4-carboxylic acid
CID 143084589
but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine
CID 3068908

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid?
The IUPAC name of 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid (CID 3068919) is 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid.
What is the SMILES notation for 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid?
The canonical SMILES for 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid is CN1CCC(C2Oc3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid?
The InChIKey is SMYLDDKINXYSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NOS.C2H2O4/c1-24-10-8-13(9-11-24)19-15-12-14(20(21,22)23)6-7-17(15)26-18-5-3-2-4-16(18)25-19;3-1(4)2(5)6/h2-7,12-13,19H,8-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid?
1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid has a molecular weight of 469.48 g/mol, XLogP of 4.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid is sourced from PubChem (CID 3068919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).