1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate

C17H19ClF6N2O4S — CID 89480977

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H19ClF6N2O4S/c18-13-3-1-12(2-4-13)10-31(28,29)25-9-11-5-7-26(8-6-11)15(27)30-14(16(19,20)21)17(22,23)24/h1-4,11,14,25H,5-10H2
InChIKeyMGEODTPYTLNNHP-UHFFFAOYSA-N
MW496.86 g/mol
LogP4.10
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 89480977) has the molecular formula C17H19ClF6N2O4S and a molecular weight of 496.86 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID89480977
Molecular FormulaC17H19ClF6N2O4S
Molecular Weight496.86 g/mol
Exact Mass496.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H19ClF6N2O4S/c18-13-3-1-12(2-4-13)10-31(28,29)25-9-11-5-7-26(8-6-11)15(27)30-14(16(19,20)21)17(22,23)24/h1-4,11,14,25H,5-10H2
InChIKeyMGEODTPYTLNNHP-UHFFFAOYSA-N
XLogP4.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.86
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate (CID 89480977) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CNS(=O)(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is MGEODTPYTLNNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF6N2O4S/c18-13-3-1-12(2-4-13)10-31(28,29)25-9-11-5-7-26(8-6-11)15(27)30-14(16(19,20)21)17(22,23)24/h1-4,11,14,25H,5-10H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 496.86 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 89480977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).