N-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N,1-dimethylpyrrolidin-3-amine

C24H30F4N4O2S — CID 57418346

IUPACN-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N,1-dimethylpyrrolidin-3-amine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N(C)C2CCN(C)C2)c1
InChIInChI=1S/C24H30F4N4O2S/c1-17-15-31(23-8-7-18(25)13-22(23)24(26,27)28)11-12-32(17)35(33,34)21-6-4-5-19(14-21)30(3)20-9-10-29(2)16-20/h4-8,13-14,17,20H,9-12,15-16H2,1-3H3/t17-,20?/m1/s1
InChIKeyOYAJWIANWLBESP-DIAVIDTQSA-N
MW514.59 g/mol
LogP3.88
Rot. Bonds5

About N-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N,1-dimethylpyrrolidin-3-amine

N-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N,1-dimethylpyrrolidin-3-amine (PubChem CID 57418346) has the molecular formula C24H30F4N4O2S and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N,1-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N,1-dimethylpyrrolidin-3-amine
PubChem CID57418346
Molecular FormulaC24H30F4N4O2S
Molecular Weight514.59 g/mol
Exact Mass514.20
IUPAC NameN-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N,1-dimethylpyrrolidin-3-amine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N(C)C2CCN(C)C2)c1
InChIInChI=1S/C24H30F4N4O2S/c1-17-15-31(23-8-7-18(25)13-22(23)24(26,27)28)11-12-32(17)35(33,34)21-6-4-5-19(14-21)30(3)20-9-10-29(2)16-20/h4-8,13-14,17,20H,9-12,15-16H2,1-3H3/t17-,20?/m1/s1
InChIKeyOYAJWIANWLBESP-DIAVIDTQSA-N
XLogP3.88
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N,1-dimethylpyrrolidin-3-amine?
The IUPAC name of N-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N,1-dimethylpyrrolidin-3-amine (CID 57418346) is N-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N,1-dimethylpyrrolidin-3-amine.
What is the SMILES notation for N-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N,1-dimethylpyrrolidin-3-amine?
The canonical SMILES for N-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N,1-dimethylpyrrolidin-3-amine is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N(C)C2CCN(C)C2)c1.
What is the InChIKey of N-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N,1-dimethylpyrrolidin-3-amine?
The InChIKey is OYAJWIANWLBESP-DIAVIDTQSA-N. The full InChI is InChI=1S/C24H30F4N4O2S/c1-17-15-31(23-8-7-18(25)13-22(23)24(26,27)28)11-12-32(17)35(33,34)21-6-4-5-19(14-21)30(3)20-9-10-29(2)16-20/h4-8,13-14,17,20H,9-12,15-16H2,1-3H3/t17-,20?/m1/s1.
What are the key properties of N-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N,1-dimethylpyrrolidin-3-amine?
N-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N,1-dimethylpyrrolidin-3-amine has a molecular weight of 514.59 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]-N,1-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 57418346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).