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

C25H29F4N3O4S — CID 68552079

IUPAC[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OCC1CCCN1c1cccc(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-OQHSHRKDSA-N
MW543.58 g/mol
LogP4.28
Rot. Bonds6

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

[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate (PubChem CID 68552079) has the molecular formula C25H29F4N3O4S and a molecular weight of 543.58 g/mol. Its IUPAC name is [1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate
PubChem CID68552079
Molecular FormulaC25H29F4N3O4S
Molecular Weight543.58 g/mol
Exact Mass543.18
IUPAC Name[1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OCC1CCCN1c1cccc(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-OQHSHRKDSA-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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Related Compounds

3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylbenzoic acid
CID 57418319
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-[4-(2-methylpropyl)piperazin-1-yl]phenyl]sulfonylpiperazine
CID 57418361
N-cyclohexyl-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxamide
CID 57461999
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1,1,1-trifluoropropan-2-yl)phenyl]sulfonylpiperazine
CID 178047184
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-piperidin-4-ylphenyl)sulfonylpiperazine
CID 57418370
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[3-(1-propan-2-ylpiperidin-4-yl)phenyl]sulfonylpiperazine
CID 57418372
1-[5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid
CID 68550937
1-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]pyrrolidine-2-carboxylic acid
CID 68550932
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
CID 87494212
4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine
CID 91101131
4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 57418330
4-[3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]thiomorpholine
CID 91576678

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate?
The IUPAC name of [1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate (CID 68552079) is [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 [1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate is CC(=O)OCC1CCCN1c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)c1.
What is the InChIKey of [1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate?
The InChIKey is KTITYRYVJFUSQK-OQHSHRKDSA-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 [1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate?
[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 [1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 68552079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).