7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride

C25H29ClF3N3O3S — CID 159552131

IUPAC7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
SMILESCl.Cn1cnc(S(=O)(=O)CCCOc2ccc3c(c2)C(Cc2cccc(C(F)(F)F)c2)C(N)CC3)c1
InChIInChI=1S/C25H28F3N3O3S.ClH/c1-31-15-24(30-16-31)35(32,33)11-3-10-34-20-8-6-18-7-9-23(29)22(21(18)14-20)13-17-4-2-5-19(12-17)25(26,27)28;/h2,4-6,8,12,14-16,22-23H,3,7,9-11,13,29H2,1H3;1H
InChIKeyLRAAGHIDVWVYLH-UHFFFAOYSA-N
MW544.04 g/mol
LogP4.70
Rot. Bonds8

About 7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride

7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride (PubChem CID 159552131) has the molecular formula C25H29ClF3N3O3S and a molecular weight of 544.04 g/mol. Its IUPAC name is 7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride.

Molecular Properties

Compound Name7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
PubChem CID159552131
Molecular FormulaC25H29ClF3N3O3S
Molecular Weight544.04 g/mol
Exact Mass543.16
IUPAC Name7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
SMILESCl.Cn1cnc(S(=O)(=O)CCCOc2ccc3c(c2)C(Cc2cccc(C(F)(F)F)c2)C(N)CC3)c1
InChIInChI=1S/C25H28F3N3O3S.ClH/c1-31-15-24(30-16-31)35(32,33)11-3-10-34-20-8-6-18-7-9-23(29)22(21(18)14-20)13-17-4-2-5-19(12-17)25(26,27)28;/h2,4-6,8,12,14-16,22-23H,3,7,9-11,13,29H2,1H3;1H
InChIKeyLRAAGHIDVWVYLH-UHFFFAOYSA-N
XLogP4.70
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.04
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
The IUPAC name of 7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride (CID 159552131) is 7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride.
What is the SMILES notation for 7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
The canonical SMILES for 7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride is Cl.Cn1cnc(S(=O)(=O)CCCOc2ccc3c(c2)C(Cc2cccc(C(F)(F)F)c2)C(N)CC3)c1.
What is the InChIKey of 7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
The InChIKey is LRAAGHIDVWVYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3S.ClH/c1-31-15-24(30-16-31)35(32,33)11-3-10-34-20-8-6-18-7-9-23(29)22(21(18)14-20)13-17-4-2-5-19(12-17)25(26,27)28;/h2,4-6,8,12,14-16,22-23H,3,7,9-11,13,29H2,1H3;1H.
What are the key properties of 7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride has a molecular weight of 544.04 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride is sourced from PubChem (CID 159552131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).