1-(1-ethylpyrrolidin-2-yl)-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)

C28H30F6N2O4S — CID 162325851

IUPAC1-(1-ethylpyrrolidin-2-yl)-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCCC1CNCc1ccccc1Sc1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N2S.2C2HF3O2/c1-2-26-15-7-11-22(26)18-25-17-21-10-5-6-12-24(21)27-23-14-13-19-8-3-4-9-20(19)16-23;2*3-2(4,5)1(6)7/h3-6,8-10,12-14,16,22,25H,2,7,11,15,17-18H2,1H3;2*(H,6,7)
InChIKeyPMOBRLOCVGTRFP-UHFFFAOYSA-N
MW604.61 g/mol
LogP6.83
Rot. Bonds7

About 1-(1-ethylpyrrolidin-2-yl)-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)

1-(1-ethylpyrrolidin-2-yl)-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162325851) has the molecular formula C28H30F6N2O4S and a molecular weight of 604.61 g/mol. Its IUPAC name is 1-(1-ethylpyrrolidin-2-yl)-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(1-ethylpyrrolidin-2-yl)-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID162325851
Molecular FormulaC28H30F6N2O4S
Molecular Weight604.61 g/mol
Exact Mass604.18
IUPAC Name1-(1-ethylpyrrolidin-2-yl)-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCCC1CNCc1ccccc1Sc1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N2S.2C2HF3O2/c1-2-26-15-7-11-22(26)18-25-17-21-10-5-6-12-24(21)27-23-14-13-19-8-3-4-9-20(19)16-23;2*3-2(4,5)1(6)7/h3-6,8-10,12-14,16,22,25H,2,7,11,15,17-18H2,1H3;2*(H,6,7)
InChIKeyPMOBRLOCVGTRFP-UHFFFAOYSA-N
XLogP6.83
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrrolidin-2-yl)-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(1-ethylpyrrolidin-2-yl)-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 162325851) is 1-(1-ethylpyrrolidin-2-yl)-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(1-ethylpyrrolidin-2-yl)-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(1-ethylpyrrolidin-2-yl)-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid) is CCN1CCCC1CNCc1ccccc1Sc1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1-ethylpyrrolidin-2-yl)-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PMOBRLOCVGTRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2S.2C2HF3O2/c1-2-26-15-7-11-22(26)18-25-17-21-10-5-6-12-24(21)27-23-14-13-19-8-3-4-9-20(19)16-23;2*3-2(4,5)1(6)7/h3-6,8-10,12-14,16,22,25H,2,7,11,15,17-18H2,1H3;2*(H,6,7).
What are the key properties of 1-(1-ethylpyrrolidin-2-yl)-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?
1-(1-ethylpyrrolidin-2-yl)-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 604.61 g/mol, XLogP of 6.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrrolidin-2-yl)-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162325851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).