N,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline

C39H41ClF12N6O8S3 — CID 157205267

IUPACN,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline
SMILESCOOSN(SOOC)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C(F)(F)F.CS(=O)(=O)Cl.Nc1ccc(OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C20H21F6N3O5S2.C18H17F6N3O.CH3ClO2S/c1-30-33-35-29(36-34-31-2)17-5-4-15(11-16(17)20(24,25)26)32-14-7-9-28(10-8-14)18-6-3-13(12-27-18)19(21,22)23;19-17(20,21)11-1-4-16(26-10-11)27-7-5-12(6-8-27)28-13-2-3-15(25)14(9-13)18(22,23)24;1-5(2,3)4/h3-6,11-12,14H,7-10H2,1-2H3;1-4,9-10,12H,5-8,25H2;1H3
InChIKeyARGWBCQPINALEP-UHFFFAOYSA-N
MW1081.42 g/mol
LogP11.19
Rot. Bonds13

About N,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline

N,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline (PubChem CID 157205267) has the molecular formula C39H41ClF12N6O8S3 and a molecular weight of 1081.42 g/mol. Its IUPAC name is N,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline.

Molecular Properties

Compound NameN,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline
PubChem CID157205267
Molecular FormulaC39H41ClF12N6O8S3
Molecular Weight1081.42 g/mol
Exact Mass1080.16
IUPAC NameN,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline
SMILESCOOSN(SOOC)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C(F)(F)F.CS(=O)(=O)Cl.Nc1ccc(OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C20H21F6N3O5S2.C18H17F6N3O.CH3ClO2S/c1-30-33-35-29(36-34-31-2)17-5-4-15(11-16(17)20(24,25)26)32-14-7-9-28(10-8-14)18-6-3-13(12-27-18)19(21,22)23;19-17(20,21)11-1-4-16(26-10-11)27-7-5-12(6-8-27)28-13-2-3-15(25)14(9-13)18(22,23)24;1-5(2,3)4/h3-6,11-12,14H,7-10H2,1-2H3;1-4,9-10,12H,5-8,25H2;1H3
InChIKeyARGWBCQPINALEP-UHFFFAOYSA-N
XLogP11.19
TPSA151.04 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.42
LogP ≤ 511.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline?
The IUPAC name of N,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline (CID 157205267) is N,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline.
What is the SMILES notation for N,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline?
The canonical SMILES for N,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline is COOSN(SOOC)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C(F)(F)F.CS(=O)(=O)Cl.Nc1ccc(OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C(F)(F)F.
What is the InChIKey of N,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline?
The InChIKey is ARGWBCQPINALEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3O5S2.C18H17F6N3O.CH3ClO2S/c1-30-33-35-29(36-34-31-2)17-5-4-15(11-16(17)20(24,25)26)32-14-7-9-28(10-8-14)18-6-3-13(12-27-18)19(21,22)23;19-17(20,21)11-1-4-16(26-10-11)27-7-5-12(6-8-27)28-13-2-3-15(25)14(9-13)18(22,23)24;1-5(2,3)4/h3-6,11-12,14H,7-10H2,1-2H3;1-4,9-10,12H,5-8,25H2;1H3.
What are the key properties of N,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline?
N,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline has a molecular weight of 1081.42 g/mol, XLogP of 11.19, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(methylperoxysulfanyl)-2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;methanesulfonyl chloride;2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline is sourced from PubChem (CID 157205267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).