1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C33H32F6N2O4S — CID 162330287

IUPAC1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCC(NCc3ccccc3Sc3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C29H30N2S.2C2HF3O2/c1-2-8-23(9-3-1)22-31-18-16-27(17-19-31)30-21-26-12-6-7-13-29(26)32-28-15-14-24-10-4-5-11-25(24)20-28;2*3-2(4,5)1(6)7/h1-15,20,27,30H,16-19,21-22H2;2*(H,6,7)
InChIKeyRUQNGQKCPUJILN-UHFFFAOYSA-N
MW666.68 g/mol
LogP8.01
Rot. Bonds7

About 1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)

1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162330287) has the molecular formula C33H32F6N2O4S and a molecular weight of 666.68 g/mol. Its IUPAC name is 1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID162330287
Molecular FormulaC33H32F6N2O4S
Molecular Weight666.68 g/mol
Exact Mass666.20
IUPAC Name1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCC(NCc3ccccc3Sc3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C29H30N2S.2C2HF3O2/c1-2-8-23(9-3-1)22-31-18-16-27(17-19-31)30-21-26-12-6-7-13-29(26)32-28-15-14-24-10-4-5-11-25(24)20-28;2*3-2(4,5)1(6)7/h1-15,20,27,30H,16-19,21-22H2;2*(H,6,7)
InChIKeyRUQNGQKCPUJILN-UHFFFAOYSA-N
XLogP8.01
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 162330287) is 1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCC(NCc3ccccc3Sc3ccc4ccccc4c3)CC2)cc1.
What is the InChIKey of 1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RUQNGQKCPUJILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2S.2C2HF3O2/c1-2-8-23(9-3-1)22-31-18-16-27(17-19-31)30-21-26-12-6-7-13-29(26)32-28-15-14-24-10-4-5-11-25(24)20-28;2*3-2(4,5)1(6)7/h1-15,20,27,30H,16-19,21-22H2;2*(H,6,7).
What are the key properties of 1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 666.68 g/mol, XLogP of 8.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162330287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).