1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride

C19H17ClF4N2O2S — CID 66925302

IUPAC1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cc(-c2ccccc2C(F)(F)F)n(S(=O)(=O)c2ccc(F)cc2)c1.Cl
InChIInChI=1S/C19H16F4N2O2S.ClH/c1-24-11-13-10-18(16-4-2-3-5-17(16)19(21,22)23)25(12-13)28(26,27)15-8-6-14(20)7-9-15;/h2-10,12,24H,11H2,1H3;1H
InChIKeyWRLYUPISLPLILP-UHFFFAOYSA-N
MW448.87 g/mol
LogP4.69
Rot. Bonds5

About 1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride

1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 66925302) has the molecular formula C19H17ClF4N2O2S and a molecular weight of 448.87 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID66925302
Molecular FormulaC19H17ClF4N2O2S
Molecular Weight448.87 g/mol
Exact Mass448.06
IUPAC Name1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cc(-c2ccccc2C(F)(F)F)n(S(=O)(=O)c2ccc(F)cc2)c1.Cl
InChIInChI=1S/C19H16F4N2O2S.ClH/c1-24-11-13-10-18(16-4-2-3-5-17(16)19(21,22)23)25(12-13)28(26,27)15-8-6-14(20)7-9-15;/h2-10,12,24H,11H2,1H3;1H
InChIKeyWRLYUPISLPLILP-UHFFFAOYSA-N
XLogP4.69
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.87
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride (CID 66925302) is 1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride is CNCc1cc(-c2ccccc2C(F)(F)F)n(S(=O)(=O)c2ccc(F)cc2)c1.Cl.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is WRLYUPISLPLILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O2S.ClH/c1-24-11-13-10-18(16-4-2-3-5-17(16)19(21,22)23)25(12-13)28(26,27)15-8-6-14(20)7-9-15;/h2-10,12,24H,11H2,1H3;1H.
What are the key properties of 1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride?
1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 448.87 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonyl-5-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 66925302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).