methyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate

C25H28F3N3O6S — CID 90747735

IUPACmethyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)N(Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N3O6S/c1-18(32)29-14-15-31(38(35,36)21-11-8-19(9-12-21)10-13-23(33)37-2)22(17-29)24(34)30(25(26,27)28)16-20-6-4-3-5-7-20/h3-9,11-12,22H,10,13-17H2,1-2H3
InChIKeyRXFBNDZYHIADNY-UHFFFAOYSA-N
MW555.58 g/mol
LogP2.56
Rot. Bonds8

About methyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate

methyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate (PubChem CID 90747735) has the molecular formula C25H28F3N3O6S and a molecular weight of 555.58 g/mol. Its IUPAC name is methyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate
PubChem CID90747735
Molecular FormulaC25H28F3N3O6S
Molecular Weight555.58 g/mol
Exact Mass555.17
IUPAC Namemethyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)N(Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N3O6S/c1-18(32)29-14-15-31(38(35,36)21-11-8-19(9-12-21)10-13-23(33)37-2)22(17-29)24(34)30(25(26,27)28)16-20-6-4-3-5-7-20/h3-9,11-12,22H,10,13-17H2,1-2H3
InChIKeyRXFBNDZYHIADNY-UHFFFAOYSA-N
XLogP2.56
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-1-methylsulfonyl-5-oxo-4-propan-2-yl-3-(4-sulfamoylphenyl)piperazine-2-carboxylate
CID 155550626
methyl N-[(1-{N-[(4-methylphenyl)sulfonyl]-L-alanyl}piperidin-4-yl)carbonyl]-L-phenylalaninate
CID 17578657
ethyl 4-{N-(4-fluorobenzyl)-N-[(4-methylphenyl)sulfonyl]glycyl}piperazine-1-carboxylate
CID 1073054
Methyl 3-[4-[[4-[(3,4,5-trifluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]propanoate
CID 172433209
Methyl 3-[4-[[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]propanoate
CID 172434511
(3R,4S,6R)-4-(Trifluoromethyl)-2-oxo-6-phenyl-1-tosylpiperidine-3-carboxylic acid methyl ester
CID 132506678
methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
CID 135077713
N-[3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 17516404
Methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoate
CID 17527596
2-[[(3S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 20793993
N-[1-[2-[benzyl(methyl)amino]butanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 24883411
4-acetyl-1-(4-ethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25053987

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate?
The IUPAC name of methyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate (CID 90747735) is methyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate?
The canonical SMILES for methyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate is COC(=O)CCc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)N(Cc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate?
The InChIKey is RXFBNDZYHIADNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O6S/c1-18(32)29-14-15-31(38(35,36)21-11-8-19(9-12-21)10-13-23(33)37-2)22(17-29)24(34)30(25(26,27)28)16-20-6-4-3-5-7-20/h3-9,11-12,22H,10,13-17H2,1-2H3.
What are the key properties of methyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate?
methyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate has a molecular weight of 555.58 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylphenyl]propanoate is sourced from PubChem (CID 90747735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).