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

C25H29F4N3O4S — CID 57418349

IUPAC[(2R)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CCCN1c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)c1
InChIInChI=1S/C25H29F4N3O4S/c1-17-15-30(24-9-8-19(26)13-23(24)25(27,28)29)11-12-32(17)37(34,35)22-7-3-5-20(14-22)31-10-4-6-21(31)16-36-18(2)33/h3,5,7-9,13-14,17,21H,4,6,10-12,15-16H2,1-2H3/t17-,21-/m1/s1
InChIKeyKTITYRYVJFUSQK-DYESRHJHSA-N
MW543.58 g/mol
LogP4.28
Rot. Bonds6

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

[(2R)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate (PubChem CID 57418349) has the molecular formula C25H29F4N3O4S and a molecular weight of 543.58 g/mol. Its IUPAC name is [(2R)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate
PubChem CID57418349
Molecular FormulaC25H29F4N3O4S
Molecular Weight543.58 g/mol
Exact Mass543.18
IUPAC Name[(2R)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CCCN1c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)c1
InChIInChI=1S/C25H29F4N3O4S/c1-17-15-30(24-9-8-19(26)13-23(24)25(27,28)29)11-12-32(17)37(34,35)22-7-3-5-20(14-22)31-10-4-6-21(31)16-36-18(2)33/h3,5,7-9,13-14,17,21H,4,6,10-12,15-16H2,1-2H3/t17-,21-/m1/s1
InChIKeyKTITYRYVJFUSQK-DYESRHJHSA-N
XLogP4.28
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2R)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate (CID 57418349) is [(2R)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2R)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2R)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@H]1CCCN1c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)c1.
What is the InChIKey of [(2R)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate?
The InChIKey is KTITYRYVJFUSQK-DYESRHJHSA-N. The full InChI is InChI=1S/C25H29F4N3O4S/c1-17-15-30(24-9-8-19(26)13-23(24)25(27,28)29)11-12-32(17)37(34,35)22-7-3-5-20(14-22)31-10-4-6-21(31)16-36-18(2)33/h3,5,7-9,13-14,17,21H,4,6,10-12,15-16H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of [(2R)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate?
[(2R)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate has a molecular weight of 543.58 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 57418349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).