bis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate

C143H162Cl7F7N14O24S6-6 — CID 162127110

IUPACbis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate
SMILESCS(=O)[O-].NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F.NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3cc(Cl)cc(Cl)c3)C2)cc1F.NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3cc(Cl)cc(Cl)c3)C2)cc1F.NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3cc(Cl)cc(Cl)c3)C2)cc1F.NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3ccccc3)C2)cc1F.NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3ccccc3)C2)cc1F.O=S([O-])C1CC1.O=S([O-])C1CC1.O=S([O-])C1CC1.O=S([O-])N1CCC1.O=S([O-])N1CCC1
InChIInChI=1S/C22H23ClF2N2O2.3C21H21Cl2FN2O2.2C21H23FN2O2.2C3H7NO2S.3C3H6O2S.CH4O2S/c23-19-8-15(24)6-5-14(19)11-27-7-1-2-16(12-27)29-21-10-20(25)18(22(26)28)9-17(21)13-3-4-13;3*22-13-6-14(23)8-15(7-13)26-5-1-2-16(11-26)28-20-10-19(24)18(21(25)27)9-17(20)12-3-4-12;2*22-19-12-20(17(14-8-9-14)11-18(19)21(23)25)26-16-7-4-10-24(13-16)15-5-2-1-3-6-15;2*5-7(6)4-2-1-3-4;3*4-6(5)3-1-2-3;1-4(2)3/h5-6,8-10,13,16H,1-4,7,11-12H2,(H2,26,28);3*6-10,12,16H,1-5,11H2,(H2,25,27);2*1-3,5-6,11-12,14,16H,4,7-10,13H2,(H2,23,25);2*1-3H2,(H,5,6);3*3H,1-2H2,(H,4,5);1H3,(H,2,3)/p-6/t6*16-;;;;;;/m111111....../s1
InChIKeyQPDQQCUQNBTARI-RRBHUHESSA-H
MW3034.50 g/mol
LogP26.36
Rot. Bonds36

About bis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate

bis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate (PubChem CID 162127110) has the molecular formula C143H162Cl7F7N14O24S6-6 and a molecular weight of 3034.50 g/mol. Its IUPAC name is bis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate.

Molecular Properties

Compound Namebis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate
PubChem CID162127110
Molecular FormulaC143H162Cl7F7N14O24S6-6
Molecular Weight3034.50 g/mol
Exact Mass3028.80
IUPAC Namebis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate
SMILESCS(=O)[O-].NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F.NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3cc(Cl)cc(Cl)c3)C2)cc1F.NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3cc(Cl)cc(Cl)c3)C2)cc1F.NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3cc(Cl)cc(Cl)c3)C2)cc1F.NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3ccccc3)C2)cc1F.NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3ccccc3)C2)cc1F.O=S([O-])C1CC1.O=S([O-])C1CC1.O=S([O-])C1CC1.O=S([O-])N1CCC1.O=S([O-])N1CCC1
InChIInChI=1S/C22H23ClF2N2O2.3C21H21Cl2FN2O2.2C21H23FN2O2.2C3H7NO2S.3C3H6O2S.CH4O2S/c23-19-8-15(24)6-5-14(19)11-27-7-1-2-16(12-27)29-21-10-20(25)18(22(26)28)9-17(21)13-3-4-13;3*22-13-6-14(23)8-15(7-13)26-5-1-2-16(11-26)28-20-10-19(24)18(21(25)27)9-17(20)12-3-4-12;2*22-19-12-20(17(14-8-9-14)11-18(19)21(23)25)26-16-7-4-10-24(13-16)15-5-2-1-3-6-15;2*5-7(6)4-2-1-3-4;3*4-6(5)3-1-2-3;1-4(2)3/h5-6,8-10,13,16H,1-4,7,11-12H2,(H2,26,28);3*6-10,12,16H,1-5,11H2,(H2,25,27);2*1-3,5-6,11-12,14,16H,4,7-10,13H2,(H2,23,25);2*1-3H2,(H,5,6);3*3H,1-2H2,(H,4,5);1H3,(H,2,3)/p-6/t6*16-;;;;;;/m111111....../s1
InChIKeyQPDQQCUQNBTARI-RRBHUHESSA-H
XLogP26.36
TPSA580.62 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds36
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003034.50
LogP ≤ 526.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze bis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate with MolForge

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Related Compounds

1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 129315159
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819
4-[(1-benzhydryl-4-methylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;cyclopropanesulfinate;bis(5-cyclopropyl-4-[[(3R)-4-[(1S)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide);5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzamide;methanesulfinate
CID 162010436
5-cyclopropyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110681
5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353767
methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate
CID 118353519
cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
CID 169426454
5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144849875
5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144850860
N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
CID 144849866
4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118120532
4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110695

Frequently Asked Questions

What is the IUPAC name of bis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate?
The IUPAC name of bis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate (CID 162127110) is bis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate.
What is the SMILES notation for bis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate?
The canonical SMILES for bis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate is CS(=O)[O-].NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F.NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3cc(Cl)cc(Cl)c3)C2)cc1F.NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3cc(Cl)cc(Cl)c3)C2)cc1F.NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3cc(Cl)cc(Cl)c3)C2)cc1F.NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3ccccc3)C2)cc1F.NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(c3ccccc3)C2)cc1F.O=S([O-])C1CC1.O=S([O-])C1CC1.O=S([O-])C1CC1.O=S([O-])N1CCC1.O=S([O-])N1CCC1.
What is the InChIKey of bis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate?
The InChIKey is QPDQQCUQNBTARI-RRBHUHESSA-H. The full InChI is InChI=1S/C22H23ClF2N2O2.3C21H21Cl2FN2O2.2C21H23FN2O2.2C3H7NO2S.3C3H6O2S.CH4O2S/c23-19-8-15(24)6-5-14(19)11-27-7-1-2-16(12-27)29-21-10-20(25)18(22(26)28)9-17(21)13-3-4-13;3*22-13-6-14(23)8-15(7-13)26-5-1-2-16(11-26)28-20-10-19(24)18(21(25)27)9-17(20)12-3-4-12;2*22-19-12-20(17(14-8-9-14)11-18(19)21(23)25)26-16-7-4-10-24(13-16)15-5-2-1-3-6-15;2*5-7(6)4-2-1-3-4;3*4-6(5)3-1-2-3;1-4(2)3/h5-6,8-10,13,16H,1-4,7,11-12H2,(H2,26,28);3*6-10,12,16H,1-5,11H2,(H2,25,27);2*1-3,5-6,11-12,14,16H,4,7-10,13H2,(H2,23,25);2*1-3H2,(H,5,6);3*3H,1-2H2,(H,4,5);1H3,(H,2,3)/p-6/t6*16-;;;;;;/m111111....../s1.
What are the key properties of bis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate?
bis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate has a molecular weight of 3034.50 g/mol, XLogP of 26.36, 36 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(azetidine-1-sulfinate);4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate;tris(5-cyclopropyl-4-[(3R)-1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide);bis(5-cyclopropyl-2-fluoro-4-[(3R)-1-phenylpiperidin-3-yl]oxybenzamide);methanesulfinate is sourced from PubChem (CID 162127110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).