1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate

C19H22F7N3O6S — CID 134496407

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OCC(=O)NS(C)(=O)=O)c1F
InChIInChI=1S/C19H22F7N3O6S/c1-11-3-4-12(15(14(11)20)34-10-13(30)27-36(2,32)33)9-28-5-7-29(8-6-28)17(31)35-16(18(21,22)23)19(24,25)26/h3-4,16H,5-10H2,1-2H3,(H,27,30)
InChIKeyLTPLDADXDHQQNG-UHFFFAOYSA-N
MW553.45 g/mol
LogP2.34
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 134496407) has the molecular formula C19H22F7N3O6S and a molecular weight of 553.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate
PubChem CID134496407
Molecular FormulaC19H22F7N3O6S
Molecular Weight553.45 g/mol
Exact Mass553.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OCC(=O)NS(C)(=O)=O)c1F
InChIInChI=1S/C19H22F7N3O6S/c1-11-3-4-12(15(14(11)20)34-10-13(30)27-36(2,32)33)9-28-5-7-29(8-6-28)17(31)35-16(18(21,22)23)19(24,25)26/h3-4,16H,5-10H2,1-2H3,(H,27,30)
InChIKeyLTPLDADXDHQQNG-UHFFFAOYSA-N
XLogP2.34
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate
CID 134496299
4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbutanoic acid
CID 167004673
1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid
CID 134496370
3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid
CID 134507789
(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid
CID 152812921
tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 159819109
4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 161108829
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 167004507
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(azetidine-1-carbonyl)-2-chlorophenyl]methyl]piperazine-1-carboxylate
CID 71656218
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 155070841
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71656980

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate (CID 134496407) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate is Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OCC(=O)NS(C)(=O)=O)c1F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is LTPLDADXDHQQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F7N3O6S/c1-11-3-4-12(15(14(11)20)34-10-13(30)27-36(2,32)33)9-28-5-7-29(8-6-28)17(31)35-16(18(21,22)23)19(24,25)26/h3-4,16H,5-10H2,1-2H3,(H,27,30).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 553.45 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134496407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).