1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine

C20H20F6N2O4S — CID 123142550

IUPAC1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CN(c2cccc3ccccc23)S(=O)O)CC1
InChIInChI=1S/C20H20F6N2O4S/c21-19(22,23)17(20(24,25)26)32-18(29)27-10-8-13(9-11-27)12-28(33(30)31)16-7-3-5-14-4-1-2-6-15(14)16/h1-7,13,17H,8-12H2,(H,30,31)
InChIKeyOUAIMYKFJAONGU-UHFFFAOYSA-N
MW498.45 g/mol
LogP5.12
Rot. Bonds5

About 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine

1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine (PubChem CID 123142550) has the molecular formula C20H20F6N2O4S and a molecular weight of 498.45 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine
PubChem CID123142550
Molecular FormulaC20H20F6N2O4S
Molecular Weight498.45 g/mol
Exact Mass498.10
IUPAC Name1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CN(c2cccc3ccccc23)S(=O)O)CC1
InChIInChI=1S/C20H20F6N2O4S/c21-19(22,23)17(20(24,25)26)32-18(29)27-10-8-13(9-11-27)12-28(33(30)31)16-7-3-5-14-4-1-2-6-15(14)16/h1-7,13,17H,8-12H2,(H,30,31)
InChIKeyOUAIMYKFJAONGU-UHFFFAOYSA-N
XLogP5.12
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine
CID 89480851
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[(naphthalen-1-ylsulfinylamino)methyl]pyrrolidine-1-carboxylate
CID 123626547
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931
1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene
CID 56995329
4-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-sulfinoamino]methyl]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidine
CID 123603259
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate
CID 89480812
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[[2-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 89483571
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-bromo-2-pyridinyl)amino]piperidine-1-carboxylate
CID 89480970
1-amino-2-[cyclopropylmethyl(sulfino)amino]benzene
CID 162715658
4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 90718698
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate
CID 123818864

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine (CID 123142550) is 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CN(c2cccc3ccccc23)S(=O)O)CC1.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine?
The InChIKey is OUAIMYKFJAONGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N2O4S/c21-19(22,23)17(20(24,25)26)32-18(29)27-10-8-13(9-11-27)12-28(33(30)31)16-7-3-5-14-4-1-2-6-15(14)16/h1-7,13,17H,8-12H2,(H,30,31).
What are the key properties of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine?
1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine has a molecular weight of 498.45 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine is sourced from PubChem (CID 123142550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).