tert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate

C91H120Cl5F3N4O16S — CID 158254420

IUPACtert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate
SMILESCCC(=O)c1cc(C)c(C)cc1C1=CCN(C(=O)OC(C)(C)C)CC1.CCC(=O)c1cc(C)c(Cl)cc1O.CCC(=O)c1cc(C)c(Cl)cc1OS(=O)(=O)C(F)(F)F.CCC(NC(C)=O)c1cc(C)c(Cl)cc1C1CCN(C(=O)OC(C)(C)C)CC1.CCC(O)c1cc(C)c(Cl)cc1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(O)cc1Cl
InChIInChI=1S/C22H33ClN2O3.C21H29NO3.C20H30ClNO3.C11H10ClF3O4S.C10H11ClO2.C7H7ClO/c1-7-20(24-15(3)26)18-12-14(2)19(23)13-17(18)16-8-10-25(11-9-16)21(27)28-22(4,5)6;1-7-19(23)18-13-15(3)14(2)12-17(18)16-8-10-22(11-9-16)20(24)25-21(4,5)6;1-6-18(23)16-11-13(2)17(21)12-15(16)14-7-9-22(10-8-14)19(24)25-20(3,4)5;1-3-9(16)7-4-6(2)8(12)5-10(7)19-20(17,18)11(13,14)15;1-3-9(12)7-4-6(2)8(11)5-10(7)13;1-5-2-3-6(9)4-7(5)8/h12-13,16,20H,7-11H2,1-6H3,(H,24,26);8,12-13H,7,9-11H2,1-6H3;11-12,14,18,23H,6-10H2,1-5H3;4-5H,3H2,1-2H3;4-5,13H,3H2,1-2H3;2-4,9H,1H3
InChIKeyGHCIVSKKNMFBTB-UHFFFAOYSA-N
MW1792.30 g/mol
LogP24.25
Rot. Bonds16

About tert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate

tert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate (PubChem CID 158254420) has the molecular formula C91H120Cl5F3N4O16S and a molecular weight of 1792.30 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate
PubChem CID158254420
Molecular FormulaC91H120Cl5F3N4O16S
Molecular Weight1792.30 g/mol
Exact Mass1788.68
IUPAC Nametert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate
SMILESCCC(=O)c1cc(C)c(C)cc1C1=CCN(C(=O)OC(C)(C)C)CC1.CCC(=O)c1cc(C)c(Cl)cc1O.CCC(=O)c1cc(C)c(Cl)cc1OS(=O)(=O)C(F)(F)F.CCC(NC(C)=O)c1cc(C)c(Cl)cc1C1CCN(C(=O)OC(C)(C)C)CC1.CCC(O)c1cc(C)c(Cl)cc1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(O)cc1Cl
InChIInChI=1S/C22H33ClN2O3.C21H29NO3.C20H30ClNO3.C11H10ClF3O4S.C10H11ClO2.C7H7ClO/c1-7-20(24-15(3)26)18-12-14(2)19(23)13-17(18)16-8-10-25(11-9-16)21(27)28-22(4,5)6;1-7-19(23)18-13-15(3)14(2)12-17(18)16-8-10-22(11-9-16)20(24)25-21(4,5)6;1-6-18(23)16-11-13(2)17(21)12-15(16)14-7-9-22(10-8-14)19(24)25-20(3,4)5;1-3-9(16)7-4-6(2)8(12)5-10(7)19-20(17,18)11(13,14)15;1-3-9(12)7-4-6(2)8(11)5-10(7)13;1-5-2-3-6(9)4-7(5)8/h12-13,16,20H,7-11H2,1-6H3,(H,24,26);8,12-13H,7,9-11H2,1-6H3;11-12,14,18,23H,6-10H2,1-5H3;4-5H,3H2,1-2H3;4-5,13H,3H2,1-2H3;2-4,9H,1H3
InChIKeyGHCIVSKKNMFBTB-UHFFFAOYSA-N
XLogP24.25
TPSA272.99 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001792.30
LogP ≤ 524.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide
CID 71121988
tert-butyl 4-[2-(1-hydroxypropyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58660089
tert-butyl 4-[4-chloro-2-[(1R)-1-hydroxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68519018
tert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate
CID 91282254
tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium
CID 158707474
N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide
CID 59671864
N-[1-[2-[1-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide
CID 69245251
tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate
CID 143183909
tert-butyl 4-[2-[(1S)-1-acetamidoethyl]-4-chlorophenyl]piperidine-1-carboxylate
CID 11668043
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate?
The IUPAC name of tert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate (CID 158254420) is tert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate?
The canonical SMILES for tert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate is CCC(=O)c1cc(C)c(C)cc1C1=CCN(C(=O)OC(C)(C)C)CC1.CCC(=O)c1cc(C)c(Cl)cc1O.CCC(=O)c1cc(C)c(Cl)cc1OS(=O)(=O)C(F)(F)F.CCC(NC(C)=O)c1cc(C)c(Cl)cc1C1CCN(C(=O)OC(C)(C)C)CC1.CCC(O)c1cc(C)c(Cl)cc1C1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(O)cc1Cl.
What is the InChIKey of tert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate?
The InChIKey is GHCIVSKKNMFBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O3.C21H29NO3.C20H30ClNO3.C11H10ClF3O4S.C10H11ClO2.C7H7ClO/c1-7-20(24-15(3)26)18-12-14(2)19(23)13-17(18)16-8-10-25(11-9-16)21(27)28-22(4,5)6;1-7-19(23)18-13-15(3)14(2)12-17(18)16-8-10-22(11-9-16)20(24)25-21(4,5)6;1-6-18(23)16-11-13(2)17(21)12-15(16)14-7-9-22(10-8-14)19(24)25-20(3,4)5;1-3-9(16)7-4-6(2)8(12)5-10(7)19-20(17,18)11(13,14)15;1-3-9(12)7-4-6(2)8(11)5-10(7)13;1-5-2-3-6(9)4-7(5)8/h12-13,16,20H,7-11H2,1-6H3,(H,24,26);8,12-13H,7,9-11H2,1-6H3;11-12,14,18,23H,6-10H2,1-5H3;4-5H,3H2,1-2H3;4-5,13H,3H2,1-2H3;2-4,9H,1H3.
What are the key properties of tert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate?
tert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate has a molecular weight of 1792.30 g/mol, XLogP of 24.25, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1-acetamidopropyl)-5-chloro-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-2-(1-hydroxypropyl)-4-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(4,5-dimethyl-2-propanoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(4-chloro-2-hydroxy-5-methylphenyl)propan-1-one;3-chloro-4-methylphenol;(5-chloro-4-methyl-2-propanoylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 158254420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).