1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate

C20H25F6N3O6S2 — CID 89480811

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C20H25F6N3O6S2/c21-19(22,23)17(20(24,25)26)35-18(30)28-11-7-14(8-12-28)13-27-36(31,32)15-3-5-16(6-4-15)37(33,34)29-9-1-2-10-29/h3-6,14,17,27H,1-2,7-13H2
InChIKeyRSZKOIMFMDJDKT-UHFFFAOYSA-N
MW581.56 g/mol
LogP3.09
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 89480811) has the molecular formula C20H25F6N3O6S2 and a molecular weight of 581.56 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID89480811
Molecular FormulaC20H25F6N3O6S2
Molecular Weight581.56 g/mol
Exact Mass581.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C20H25F6N3O6S2/c21-19(22,23)17(20(24,25)26)35-18(30)28-11-7-14(8-12-28)13-27-36(31,32)15-3-5-16(6-4-15)37(33,34)29-9-1-2-10-29/h3-6,14,17,27H,1-2,7-13H2
InChIKeyRSZKOIMFMDJDKT-UHFFFAOYSA-N
XLogP3.09
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 53.09
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-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate (CID 89480811) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is RSZKOIMFMDJDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F6N3O6S2/c21-19(22,23)17(20(24,25)26)35-18(30)28-11-7-14(8-12-28)13-27-36(31,32)15-3-5-16(6-4-15)37(33,34)29-9-1-2-10-29/h3-6,14,17,27H,1-2,7-13H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 581.56 g/mol, XLogP of 3.09, 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-[[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 89480811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).