N-(1-benzothiophen-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine

C21H21F3N2OS — CID 173136889

IUPACN-(1-benzothiophen-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
SMILESFC(F)(F)Oc1ccc(CN(c2csc3ccccc23)C2CCNCC2)cc1
InChIInChI=1S/C21H21F3N2OS/c22-21(23,24)27-17-7-5-15(6-8-17)13-26(16-9-11-25-12-10-16)19-14-28-20-4-2-1-3-18(19)20/h1-8,14,16,25H,9-13H2
InChIKeyXRJBMKDIAUBOAP-UHFFFAOYSA-N
MW406.47 g/mol
LogP5.56
Rot. Bonds5

About N-(1-benzothiophen-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine

N-(1-benzothiophen-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine (PubChem CID 173136889) has the molecular formula C21H21F3N2OS and a molecular weight of 406.47 g/mol. Its IUPAC name is N-(1-benzothiophen-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
PubChem CID173136889
Molecular FormulaC21H21F3N2OS
Molecular Weight406.47 g/mol
Exact Mass406.13
IUPAC NameN-(1-benzothiophen-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
SMILESFC(F)(F)Oc1ccc(CN(c2csc3ccccc23)C2CCNCC2)cc1
InChIInChI=1S/C21H21F3N2OS/c22-21(23,24)27-17-7-5-15(6-8-17)13-26(16-9-11-25-12-10-16)19-14-28-20-4-2-1-3-18(19)20/h1-8,14,16,25H,9-13H2
InChIKeyXRJBMKDIAUBOAP-UHFFFAOYSA-N
XLogP5.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Isopropyl-piperazine-1-sulfonic acid (3-methyl-benzo[b]thiophen-2-yl)-(4-trifluoromethoxy-benzyl)-sulfamoyl]-amide
CID 46834638
1-[2-(4-Methoxyphenyl)-1-benzothiophen-3-yl]piperidine
CID 12190200
2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline
CID 139252446
1-(6-Fluoro-1-benzothiophen-3-yl)-4-(3-phenoxypropyl)piperazine
CID 19738073
N-[(3-fluoro-4-methoxyphenyl)methyl]dibenzothiophen-2-amine
CID 22664042
5-[2-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethoxy]-2,3-dihydro-1H-isoindole
CID 25068743
5-[3-[4-(5-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]propoxy]-2,3-dihydro-1H-isoindole
CID 25068744
N-(1-benzothiophen-5-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
CID 44467022
N-(1-benzothiophen-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
CID 44467023
N-(1-benzothiophen-2-yl)-2-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46830604
N-(1-benzothiophen-2-yl)-2-(dipropylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46830891
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46832055

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine?
The IUPAC name of N-(1-benzothiophen-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine (CID 173136889) is N-(1-benzothiophen-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-(1-benzothiophen-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine?
The canonical SMILES for N-(1-benzothiophen-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine is FC(F)(F)Oc1ccc(CN(c2csc3ccccc23)C2CCNCC2)cc1.
What is the InChIKey of N-(1-benzothiophen-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine?
The InChIKey is XRJBMKDIAUBOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2OS/c22-21(23,24)27-17-7-5-15(6-8-17)13-26(16-9-11-25-12-10-16)19-14-28-20-4-2-1-3-18(19)20/h1-8,14,16,25H,9-13H2.
What are the key properties of N-(1-benzothiophen-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine?
N-(1-benzothiophen-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine has a molecular weight of 406.47 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 173136889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).