1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate

C24H33F6N3O4S — CID 149260795

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCC(CS(C)(=O)=O)CC2)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C24H33F6N3O4S/c1-17-19(14-31-8-6-18(7-9-31)16-38(2,35)36)4-3-5-20(17)15-32-10-12-33(13-11-32)22(34)37-21(23(25,26)27)24(28,29)30/h3-5,18,21H,6-16H2,1-2H3
InChIKeyXPEQGBQDULDIDZ-UHFFFAOYSA-N
MW573.60 g/mol
LogP4.00
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 149260795) has the molecular formula C24H33F6N3O4S and a molecular weight of 573.60 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID149260795
Molecular FormulaC24H33F6N3O4S
Molecular Weight573.60 g/mol
Exact Mass573.21
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCC(CS(C)(=O)=O)CC2)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C24H33F6N3O4S/c1-17-19(14-31-8-6-18(7-9-31)16-38(2,35)36)4-3-5-20(17)15-32-10-12-33(13-11-32)22(34)37-21(23(25,26)27)24(28,29)30/h3-5,18,21H,6-16H2,1-2H3
InChIKeyXPEQGBQDULDIDZ-UHFFFAOYSA-N
XLogP4.00
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

US10030020, Example 161
CID 132114731
US10030020, Example 146
CID 132114737
propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 45274725
propan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 59158704
Tert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 118013210
Tert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate
CID 118487192
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
CID 122529948
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
CID 122530000
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 122530010
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[3-[(4-fluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
CID 122530020
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
CID 122530091
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 122549373

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate (CID 149260795) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate is Cc1c(CN2CCC(CS(C)(=O)=O)CC2)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is XPEQGBQDULDIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F6N3O4S/c1-17-19(14-31-8-6-18(7-9-31)16-38(2,35)36)4-3-5-20(17)15-32-10-12-33(13-11-32)22(34)37-21(23(25,26)27)24(28,29)30/h3-5,18,21H,6-16H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 573.60 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[4-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 149260795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).