sodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene

C38H41F12N2NaO5S2 — CID 158380754

IUPACsodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC(C)CC1(NS(=O)(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccccc3)CC2)C1.[Na+].[O-]OOSCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H36F6N2O2S.C9H6F6O3S.Na/c1-20(2)17-27(11-8-26(18-27)37-12-9-23(10-13-37)22-6-4-3-5-7-22)36-40(38,39)19-21-14-24(28(30,31)32)16-25(15-21)29(33,34)35;10-8(11,12)6-1-5(4-19-18-17-16)2-7(3-6)9(13,14)15;/h3-7,14-16,20,23,26,36H,8-13,17-19H2,1-2H3;1-3,16H,4H2;/q;;+1/p-1
InChIKeyGVTIQMLLFZTEPQ-UHFFFAOYSA-M
MW920.85 g/mol
LogP7.46
Rot. Bonds12

About sodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene

sodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 158380754) has the molecular formula C38H41F12N2NaO5S2 and a molecular weight of 920.85 g/mol. Its IUPAC name is sodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Namesodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID158380754
Molecular FormulaC38H41F12N2NaO5S2
Molecular Weight920.85 g/mol
Exact Mass920.22
IUPAC Namesodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC(C)CC1(NS(=O)(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccccc3)CC2)C1.[Na+].[O-]OOSCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H36F6N2O2S.C9H6F6O3S.Na/c1-20(2)17-27(11-8-26(18-27)37-12-9-23(10-13-37)22-6-4-3-5-7-22)36-40(38,39)19-21-14-24(28(30,31)32)16-25(15-21)29(33,34)35;10-8(11,12)6-1-5(4-19-18-17-16)2-7(3-6)9(13,14)15;/h3-7,14-16,20,23,26,36H,8-13,17-19H2,1-2H3;1-3,16H,4H2;/q;;+1/p-1
InChIKeyGVTIQMLLFZTEPQ-UHFFFAOYSA-M
XLogP7.46
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.85
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

3-[3,5-bis(trifluoromethyl)phenyl]propanal;ethane;N-methyl-3-(4-phenylpiperidin-1-yl)-1-propylcyclopentan-1-amine
CID 142115920
[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone
CID 162548986
(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
CID 59049976
1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
CID 10100782
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R)-3-methyl-4-phenylpiperidin-1-yl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 59050109
cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide
CID 10144709
1-(aminomethyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentane-1-carboxamide
CID 59049919
2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine
CID 22293501
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
CID 145191749
N-[(3-chlorophenyl)methyl]-3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentane-1-carboxamide
CID 10274899
benzyl N-[5-[1-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]-1,3-thiazol-2-yl]carbamate
CID 10101202
3-(4-fluoro-4-phenylpiperidin-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 59049928

Frequently Asked Questions

What is the IUPAC name of sodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of sodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene (CID 158380754) is sodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for sodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for sodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene is CC(C)CC1(NS(=O)(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccccc3)CC2)C1.[Na+].[O-]OOSCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of sodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is GVTIQMLLFZTEPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H36F6N2O2S.C9H6F6O3S.Na/c1-20(2)17-27(11-8-26(18-27)37-12-9-23(10-13-37)22-6-4-3-5-7-22)36-40(38,39)19-21-14-24(28(30,31)32)16-25(15-21)29(33,34)35;10-8(11,12)6-1-5(4-19-18-17-16)2-7(3-6)9(13,14)15;/h3-7,14-16,20,23,26,36H,8-13,17-19H2,1-2H3;1-3,16H,4H2;/q;;+1/p-1.
What are the key properties of sodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene?
sodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 920.85 g/mol, XLogP of 7.46, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-methylpropyl)-3-(4-phenylpiperidin-1-yl)cyclopentyl]methanesulfonamide;1-(oxidoperoxysulfanylmethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 158380754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).