1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate

C22H26ClF6N3O6S — CID 134496299

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OCC2(C(=O)NS(C)(=O)=O)CC2)c1Cl
InChIInChI=1S/C22H26ClF6N3O6S/c1-13-3-4-14(16(15(13)23)37-12-20(5-6-20)18(33)30-39(2,35)36)11-31-7-9-32(10-8-31)19(34)38-17(21(24,25)26)22(27,28)29/h3-4,17H,5-12H2,1-2H3,(H,30,33)
InChIKeyCWFJDKRRHKEMPI-UHFFFAOYSA-N
MW609.97 g/mol
LogP3.63
Rot. Bonds8

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 134496299) has the molecular formula C22H26ClF6N3O6S and a molecular weight of 609.97 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate
PubChem CID134496299
Molecular FormulaC22H26ClF6N3O6S
Molecular Weight609.97 g/mol
Exact Mass609.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OCC2(C(=O)NS(C)(=O)=O)CC2)c1Cl
InChIInChI=1S/C22H26ClF6N3O6S/c1-13-3-4-14(16(15(13)23)37-12-20(5-6-20)18(33)30-39(2,35)36)11-31-7-9-32(10-8-31)19(34)38-17(21(24,25)26)22(27,28)29/h3-4,17H,5-12H2,1-2H3,(H,30,33)
InChIKeyCWFJDKRRHKEMPI-UHFFFAOYSA-N
XLogP3.63
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.97
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 134496339
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
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(azetidine-1-carbonyl)-2-chlorophenyl]methyl]piperazine-1-carboxylate
CID 71656218
1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid
CID 134365325
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657394
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
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-[[4-fluoro-2-methyl-6-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid;1-[[3-fluoro-2-methyl-6-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-methyl-6-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid;methane
CID 165042789
(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid
CID 152812921
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid
CID 159307637

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 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) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate is Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OCC2(C(=O)NS(C)(=O)=O)CC2)c1Cl.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is CWFJDKRRHKEMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF6N3O6S/c1-13-3-4-14(16(15(13)23)37-12-20(5-6-20)18(33)30-39(2,35)36)11-31-7-9-32(10-8-31)19(34)38-17(21(24,25)26)22(27,28)29/h3-4,17H,5-12H2,1-2H3,(H,30,33).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 609.97 g/mol, XLogP of 3.63, 8 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-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134496299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).