[1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate

C24H32F4N2O5S — CID 70674787

IUPAC[1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(OCC2CCC(N3CCN(C(=O)OC4(C(F)(F)F)CCC4)CC3)CC2)c(F)c1
InChIInChI=1S/C24H32F4N2O5S/c1-36(32,33)19-7-8-21(20(25)15-19)34-16-17-3-5-18(6-4-17)29-11-13-30(14-12-29)22(31)35-23(9-2-10-23)24(26,27)28/h7-8,15,17-18H,2-6,9-14,16H2,1H3
InChIKeyNYSGOPTYVRHJQF-UHFFFAOYSA-N
MW536.59 g/mol
LogP4.41
Rot. Bonds6

About [1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate

[1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate (PubChem CID 70674787) has the molecular formula C24H32F4N2O5S and a molecular weight of 536.59 g/mol. Its IUPAC name is [1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate
PubChem CID70674787
Molecular FormulaC24H32F4N2O5S
Molecular Weight536.59 g/mol
Exact Mass536.20
IUPAC Name[1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(OCC2CCC(N3CCN(C(=O)OC4(C(F)(F)F)CCC4)CC3)CC2)c(F)c1
InChIInChI=1S/C24H32F4N2O5S/c1-36(32,33)19-7-8-21(20(25)15-19)34-16-17-3-5-18(6-4-17)29-11-13-30(14-12-29)22(31)35-23(9-2-10-23)24(26,27)28/h7-8,15,17-18H,2-6,9-14,16H2,1H3
InChIKeyNYSGOPTYVRHJQF-UHFFFAOYSA-N
XLogP4.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate with MolForge

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Related Compounds

5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine
CID 66561979
(1R)-5-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid
CID 70981860
tert-butyl 4-[4-[[2-fluoro-4-(triazol-2-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate
CID 70674208
tert-butyl 4-[4-[[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]methyl]cyclohexyl]piperazine-1-carboxylate
CID 70674206
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69291186
(1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 46836063
4-(cyclobutylmethoxy)-3-[2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 91599134
tert-butyl 3-[[2-fluoro-4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate
CID 142712725
[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 90017093
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 69291063
tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate
CID 169372479

Frequently Asked Questions

What is the IUPAC name of [1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of [1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate (CID 70674787) is [1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for [1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for [1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate is CS(=O)(=O)c1ccc(OCC2CCC(N3CCN(C(=O)OC4(C(F)(F)F)CCC4)CC3)CC2)c(F)c1.
What is the InChIKey of [1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is NYSGOPTYVRHJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F4N2O5S/c1-36(32,33)19-7-8-21(20(25)15-19)34-16-17-3-5-18(6-4-17)29-11-13-30(14-12-29)22(31)35-23(9-2-10-23)24(26,27)28/h7-8,15,17-18H,2-6,9-14,16H2,1H3.
What are the key properties of [1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate?
[1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 536.59 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(trifluoromethyl)cyclobutyl] 4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 70674787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).