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

C23H32F6N4O4S — CID 122530000

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCC(NS(C)(=O)=O)CC2)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C23H32F6N4O4S/c1-16-17(14-31-8-6-19(7-9-31)30-38(2,35)36)4-3-5-18(16)15-32-10-12-33(13-11-32)21(34)37-20(22(24,25)26)23(27,28)29/h3-5,19-20,30H,6-15H2,1-2H3
InChIKeyCMTYGWMTLWFSGO-UHFFFAOYSA-N
MW574.59 g/mol
LogP3.26
Rot. Bonds7

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 122530000) has the molecular formula C23H32F6N4O4S and a molecular weight of 574.59 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
PubChem CID122530000
Molecular FormulaC23H32F6N4O4S
Molecular Weight574.59 g/mol
Exact Mass574.20
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCC(NS(C)(=O)=O)CC2)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C23H32F6N4O4S/c1-16-17(14-31-8-6-19(7-9-31)30-38(2,35)36)4-3-5-18(16)15-32-10-12-33(13-11-32)21(34)37-20(22(24,25)26)23(27,28)29/h3-5,19-20,30H,6-15H2,1-2H3
InChIKeyCMTYGWMTLWFSGO-UHFFFAOYSA-N
XLogP3.26
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 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) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate is Cc1c(CN2CCC(NS(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-[[3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is CMTYGWMTLWFSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F6N4O4S/c1-16-17(14-31-8-6-19(7-9-31)30-38(2,35)36)4-3-5-18(16)15-32-10-12-33(13-11-32)21(34)37-20(22(24,25)26)23(27,28)29/h3-5,19-20,30H,6-15H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 574.59 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 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-[[3-[[4-(methanesulfonamido)piperidin-1-yl]methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122530000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).