tert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate

C108H128Cl5F5N10O13 — CID 160944178

IUPACtert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate
SMILESC=Cc1cc(C(C)(C)N(C)C(=O)OC(C)(C)C)cc(-c2ccc(F)c(Cl)c2)n1.C=Cc1cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c2ccc(F)c(Cl)c2)n1.CC(=O)c1cc(C(C)(C)N(C)C(=O)OC(C)(C)C)cc(-c2ccc(F)c(Cl)c2)n1.CC(O)c1cc(C(C)(C)N(C)C(=O)OC(C)(C)C)cc(-c2ccc(F)c(Cl)c2)n1.CN(C(=O)OC(C)(C)C)C(C)(C)c1cc(C=O)nc(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C22H28ClFN2O3.C22H26ClFN2O3.C22H26ClFN2O2.C21H24ClFN2O3.C21H24ClFN2O2/c2*1-13(27)18-11-15(22(5,6)26(7)20(28)29-21(2,3)4)12-19(25-18)14-8-9-17(24)16(23)10-14;1-8-16-12-15(22(5,6)26(7)20(27)28-21(2,3)4)13-19(25-16)14-9-10-18(24)17(23)11-14;1-20(2,3)28-19(27)25(6)21(4,5)14-10-15(12-26)24-18(11-14)13-7-8-17(23)16(22)9-13;1-7-15-11-14(21(5,6)25-19(26)27-20(2,3)4)12-18(24-15)13-8-9-17(23)16(22)10-13/h8-13,27H,1-7H3;8-12H,1-7H3;8-13H,1H2,2-7H3;7-12H,1-6H3;7-12H,1H2,2-6H3,(H,25,26)
InChIKeySUWXFJFCNUMPQO-UHFFFAOYSA-N
MW2046.52 g/mol
LogP29.23
Rot. Bonds20

About tert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate

tert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate (PubChem CID 160944178) has the molecular formula C108H128Cl5F5N10O13 and a molecular weight of 2046.52 g/mol. Its IUPAC name is tert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate
PubChem CID160944178
Molecular FormulaC108H128Cl5F5N10O13
Molecular Weight2046.52 g/mol
Exact Mass2042.80
IUPAC Nametert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate
SMILESC=Cc1cc(C(C)(C)N(C)C(=O)OC(C)(C)C)cc(-c2ccc(F)c(Cl)c2)n1.C=Cc1cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c2ccc(F)c(Cl)c2)n1.CC(=O)c1cc(C(C)(C)N(C)C(=O)OC(C)(C)C)cc(-c2ccc(F)c(Cl)c2)n1.CC(O)c1cc(C(C)(C)N(C)C(=O)OC(C)(C)C)cc(-c2ccc(F)c(Cl)c2)n1.CN(C(=O)OC(C)(C)C)C(C)(C)c1cc(C=O)nc(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C22H28ClFN2O3.C22H26ClFN2O3.C22H26ClFN2O2.C21H24ClFN2O3.C21H24ClFN2O2/c2*1-13(27)18-11-15(22(5,6)26(7)20(28)29-21(2,3)4)12-19(25-18)14-8-9-17(24)16(23)10-14;1-8-16-12-15(22(5,6)26(7)20(27)28-21(2,3)4)13-19(25-16)14-9-10-18(24)17(23)11-14;1-20(2,3)28-19(27)25(6)21(4,5)14-10-15(12-26)24-18(11-14)13-7-8-17(23)16(22)9-13;1-7-15-11-14(21(5,6)25-19(26)27-20(2,3)4)12-18(24-15)13-8-9-17(23)16(22)10-13/h8-13,27H,1-7H3;8-12H,1-7H3;8-13H,1H2,2-7H3;7-12H,1-6H3;7-12H,1H2,2-6H3,(H,25,26)
InChIKeySUWXFJFCNUMPQO-UHFFFAOYSA-N
XLogP29.23
TPSA275.31 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002046.52
LogP ≤ 529.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate (CID 160944178) is tert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate is C=Cc1cc(C(C)(C)N(C)C(=O)OC(C)(C)C)cc(-c2ccc(F)c(Cl)c2)n1.C=Cc1cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c2ccc(F)c(Cl)c2)n1.CC(=O)c1cc(C(C)(C)N(C)C(=O)OC(C)(C)C)cc(-c2ccc(F)c(Cl)c2)n1.CC(O)c1cc(C(C)(C)N(C)C(=O)OC(C)(C)C)cc(-c2ccc(F)c(Cl)c2)n1.CN(C(=O)OC(C)(C)C)C(C)(C)c1cc(C=O)nc(-c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of tert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate?
The InChIKey is SUWXFJFCNUMPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN2O3.C22H26ClFN2O3.C22H26ClFN2O2.C21H24ClFN2O3.C21H24ClFN2O2/c2*1-13(27)18-11-15(22(5,6)26(7)20(28)29-21(2,3)4)12-19(25-18)14-8-9-17(24)16(23)10-14;1-8-16-12-15(22(5,6)26(7)20(27)28-21(2,3)4)13-19(25-16)14-9-10-18(24)17(23)11-14;1-20(2,3)28-19(27)25(6)21(4,5)14-10-15(12-26)24-18(11-14)13-7-8-17(23)16(22)9-13;1-7-15-11-14(21(5,6)25-19(26)27-20(2,3)4)12-18(24-15)13-8-9-17(23)16(22)10-13/h8-13,27H,1-7H3;8-12H,1-7H3;8-13H,1H2,2-7H3;7-12H,1-6H3;7-12H,1H2,2-6H3,(H,25,26).
What are the key properties of tert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate?
tert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate has a molecular weight of 2046.52 g/mol, XLogP of 29.23, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-acetyl-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-(1-hydroxyethyl)-4-pyridinyl]propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 160944178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).