[(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

C16H20ClF3N4O2S — CID 120765975

IUPAC[(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H19F3N4O2S.ClH/c17-16(18,19)11-22-9-14(7-21-22)26(24,25)23-8-13(6-20)15(10-23)12-4-2-1-3-5-12;/h1-5,7,9,13,15H,6,8,10-11,20H2;1H/t13-,15+;/m1./s1
InChIKeyXCZMYGSQELEEIZ-PBCQUBLHSA-N
MW424.88 g/mol
LogP2.23
Rot. Bonds5

About [(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120765975) has the molecular formula C16H20ClF3N4O2S and a molecular weight of 424.88 g/mol. Its IUPAC name is [(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120765975
Molecular FormulaC16H20ClF3N4O2S
Molecular Weight424.88 g/mol
Exact Mass424.09
IUPAC Name[(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H19F3N4O2S.ClH/c17-16(18,19)11-22-9-14(7-21-22)26(24,25)23-8-13(6-20)15(10-23)12-4-2-1-3-5-12;/h1-5,7,9,13,15H,6,8,10-11,20H2;1H/t13-,15+;/m1./s1
InChIKeyXCZMYGSQELEEIZ-PBCQUBLHSA-N
XLogP2.23
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766131
[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765647
[(3R,4R)-4-phenyl-1-(1-phenylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 120766302
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
[(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765695
2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 120712775
(3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120714040
[(3R,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765692
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
[(3R,4R)-1-[(5-bromo-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120765940
[(3R,4R)-1-(4-methylsulfanylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765739

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120765975) is [(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is Cl.NC[C@@H]1CN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is XCZMYGSQELEEIZ-PBCQUBLHSA-N. The full InChI is InChI=1S/C16H19F3N4O2S.ClH/c17-16(18,19)11-22-9-14(7-21-22)26(24,25)23-8-13(6-20)15(10-23)12-4-2-1-3-5-12;/h1-5,7,9,13,15H,6,8,10-11,20H2;1H/t13-,15+;/m1./s1.
What are the key properties of [(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 424.88 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120765975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).