N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)

C27H28F6N2O4S — CID 162332144

IUPACN-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Sc2ccc3ccccc3c2)c(CNCCN2CCCC2)c1
InChIInChI=1S/C23H26N2S.2C2HF3O2/c1-2-8-20-17-22(12-11-19(20)7-1)26-23-10-4-3-9-21(23)18-24-13-16-25-14-5-6-15-25;2*3-2(4,5)1(6)7/h1-4,7-12,17,24H,5-6,13-16,18H2;2*(H,6,7)
InChIKeyVXKRFMLGHJPASV-UHFFFAOYSA-N
MW590.59 g/mol
LogP6.44
Rot. Bonds7

About N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)

N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162332144) has the molecular formula C27H28F6N2O4S and a molecular weight of 590.59 g/mol. Its IUPAC name is N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID162332144
Molecular FormulaC27H28F6N2O4S
Molecular Weight590.59 g/mol
Exact Mass590.17
IUPAC NameN-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Sc2ccc3ccccc3c2)c(CNCCN2CCCC2)c1
InChIInChI=1S/C23H26N2S.2C2HF3O2/c1-2-8-20-17-22(12-11-19(20)7-1)26-23-10-4-3-9-21(23)18-24-13-16-25-14-5-6-15-25;2*3-2(4,5)1(6)7/h1-4,7-12,17,24H,5-6,13-16,18H2;2*(H,6,7)
InChIKeyVXKRFMLGHJPASV-UHFFFAOYSA-N
XLogP6.44
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid) (CID 162332144) is N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Sc2ccc3ccccc3c2)c(CNCCN2CCCC2)c1.
What is the InChIKey of N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VXKRFMLGHJPASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2S.2C2HF3O2/c1-2-8-20-17-22(12-11-19(20)7-1)26-23-10-4-3-9-21(23)18-24-13-16-25-14-5-6-15-25;2*3-2(4,5)1(6)7/h1-4,7-12,17,24H,5-6,13-16,18H2;2*(H,6,7).
What are the key properties of N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid)?
N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 590.59 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162332144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).