1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine

C24H26F3N3O2S — CID 158340408

IUPAC1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCn1cc(S(=O)(=O)CCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)c(C(F)(F)F)n1
InChIInChI=1S/C24H26F3N3O2S/c1-30-15-22(23(29-30)24(25,26)27)33(31,32)12-11-17-7-8-18-9-10-21(28)20(19(18)13-17)14-16-5-3-2-4-6-16/h2-8,13,15,20-21H,9-12,14,28H2,1H3
InChIKeyGRCANJBEZUHANZ-UHFFFAOYSA-N
MW477.55 g/mol
LogP4.06
Rot. Bonds6

About 1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine

1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 158340408) has the molecular formula C24H26F3N3O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is 1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID158340408
Molecular FormulaC24H26F3N3O2S
Molecular Weight477.55 g/mol
Exact Mass477.17
IUPAC Name1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCn1cc(S(=O)(=O)CCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)c(C(F)(F)F)n1
InChIInChI=1S/C24H26F3N3O2S/c1-30-15-22(23(29-30)24(25,26)27)33(31,32)12-11-17-7-8-18-9-10-21(28)20(19(18)13-17)14-16-5-3-2-4-6-16/h2-8,13,15,20-21H,9-12,14,28H2,1H3
InChIKeyGRCANJBEZUHANZ-UHFFFAOYSA-N
XLogP4.06
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of 1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine (CID 158340408) is 1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for 1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine is Cn1cc(S(=O)(=O)CCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)c(C(F)(F)F)n1.
What is the InChIKey of 1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is GRCANJBEZUHANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2S/c1-30-15-22(23(29-30)24(25,26)27)33(31,32)12-11-17-7-8-18-9-10-21(28)20(19(18)13-17)14-16-5-3-2-4-6-16/h2-8,13,15,20-21H,9-12,14,28H2,1H3.
What are the key properties of 1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 477.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 158340408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).