N-(1-benzothiophen-5-yl)-N-(naphthalen-2-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid

C26H25F3N2O2S — CID 66650238

IUPACN-(1-benzothiophen-5-yl)-N-(naphthalen-2-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2cc(CN(c3ccc4sccc4c3)C3CCNCC3)ccc2c1
InChIInChI=1S/C24H24N2S.C2HF3O2/c1-2-4-20-15-18(5-6-19(20)3-1)17-26(22-9-12-25-13-10-22)23-7-8-24-21(16-23)11-14-27-24;3-2(4,5)1(6)7/h1-8,11,14-16,22,25H,9-10,12-13,17H2;(H,6,7)
InChIKeyIVZBAGOMMOEYLV-UHFFFAOYSA-N
MW486.56 g/mol
LogP6.45
Rot. Bonds4

About N-(1-benzothiophen-5-yl)-N-(naphthalen-2-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid

N-(1-benzothiophen-5-yl)-N-(naphthalen-2-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 66650238) has the molecular formula C26H25F3N2O2S and a molecular weight of 486.56 g/mol. Its IUPAC name is N-(1-benzothiophen-5-yl)-N-(naphthalen-2-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-benzothiophen-5-yl)-N-(naphthalen-2-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID66650238
Molecular FormulaC26H25F3N2O2S
Molecular Weight486.56 g/mol
Exact Mass486.16
IUPAC NameN-(1-benzothiophen-5-yl)-N-(naphthalen-2-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2cc(CN(c3ccc4sccc4c3)C3CCNCC3)ccc2c1
InChIInChI=1S/C24H24N2S.C2HF3O2/c1-2-4-20-15-18(5-6-19(20)3-1)17-26(22-9-12-25-13-10-22)23-7-8-24-21(16-23)11-14-27-24;3-2(4,5)1(6)7/h1-8,11,14-16,22,25H,9-10,12-13,17H2;(H,6,7)
InChIKeyIVZBAGOMMOEYLV-UHFFFAOYSA-N
XLogP6.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-5-yl)-N-(naphthalen-2-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-benzothiophen-5-yl)-N-(naphthalen-2-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 66650238) is N-(1-benzothiophen-5-yl)-N-(naphthalen-2-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-benzothiophen-5-yl)-N-(naphthalen-2-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-benzothiophen-5-yl)-N-(naphthalen-2-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc2cc(CN(c3ccc4sccc4c3)C3CCNCC3)ccc2c1.
What is the InChIKey of N-(1-benzothiophen-5-yl)-N-(naphthalen-2-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IVZBAGOMMOEYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2S.C2HF3O2/c1-2-4-20-15-18(5-6-19(20)3-1)17-26(22-9-12-25-13-10-22)23-7-8-24-21(16-23)11-14-27-24;3-2(4,5)1(6)7/h1-8,11,14-16,22,25H,9-10,12-13,17H2;(H,6,7).
What are the key properties of N-(1-benzothiophen-5-yl)-N-(naphthalen-2-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid?
N-(1-benzothiophen-5-yl)-N-(naphthalen-2-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 486.56 g/mol, XLogP of 6.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-5-yl)-N-(naphthalen-2-ylmethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66650238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).