N-[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]-N-methylacetamide

C25H30F4N4O3S — CID 57418347

IUPACN-[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)C1
InChIInChI=1S/C25H30F4N4O3S/c1-17-15-32(24-8-7-19(26)13-23(24)25(27,28)29)11-12-33(17)37(35,36)22-6-4-5-20(14-22)31-10-9-21(16-31)30(3)18(2)34/h4-8,13-14,17,21H,9-12,15-16H2,1-3H3/t17-,21?/m1/s1
InChIKeyCMFDNXXFQKOGIG-OQHSHRKDSA-N
MW542.60 g/mol
LogP3.80
Rot. Bonds5

About N-[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]-N-methylacetamide

N-[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 57418347) has the molecular formula C25H30F4N4O3S and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID57418347
Molecular FormulaC25H30F4N4O3S
Molecular Weight542.60 g/mol
Exact Mass542.20
IUPAC NameN-[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)C1
InChIInChI=1S/C25H30F4N4O3S/c1-17-15-32(24-8-7-19(26)13-23(24)25(27,28)29)11-12-33(17)37(35,36)22-6-4-5-20(14-22)31-10-9-21(16-31)30(3)18(2)34/h4-8,13-14,17,21H,9-12,15-16H2,1-3H3/t17-,21?/m1/s1
InChIKeyCMFDNXXFQKOGIG-OQHSHRKDSA-N
XLogP3.80
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.60
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]-N-methylacetamide (CID 57418347) is N-[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]-N-methylacetamide is CC(=O)N(C)C1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)C1.
What is the InChIKey of N-[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is CMFDNXXFQKOGIG-OQHSHRKDSA-N. The full InChI is InChI=1S/C25H30F4N4O3S/c1-17-15-32(24-8-7-19(26)13-23(24)25(27,28)29)11-12-33(17)37(35,36)22-6-4-5-20(14-22)31-10-9-21(16-31)30(3)18(2)34/h4-8,13-14,17,21H,9-12,15-16H2,1-3H3/t17-,21?/m1/s1.
What are the key properties of N-[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]-N-methylacetamide?
N-[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 542.60 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 57418347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).