2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol

C77H95Cl2F3N12O9 — CID 160766165

IUPAC2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol
SMILESCCOc1cc(F)ccc1N1CCN(CCCN)CC1.CCOc1cc(F)ccc1N1CCN(CCCNC(=O)c2cccnc2Cl)CC1.CCOc1cc(F)ccc1N1CCN(CCCNC(=O)c2cccnc2Oc2ccc(C)cc2)CC1.Cc1ccc(O)cc1.O=C(O)c1cccnc1Cl
InChIInChI=1S/C28H33FN4O3.C21H26ClFN4O2.C15H24FN3O.C7H8O.C6H4ClNO2/c1-3-35-26-20-22(29)9-12-25(26)33-18-16-32(17-19-33)15-5-14-30-27(34)24-6-4-13-31-28(24)36-23-10-7-21(2)8-11-23;1-2-29-19-15-16(23)6-7-18(19)27-13-11-26(12-14-27)10-4-9-25-21(28)17-5-3-8-24-20(17)22;1-2-20-15-12-13(16)4-5-14(15)19-10-8-18(9-11-19)7-3-6-17;1-6-2-4-7(8)5-3-6;7-5-4(6(9)10)2-1-3-8-5/h4,6-13,20H,3,5,14-19H2,1-2H3,(H,30,34);3,5-8,15H,2,4,9-14H2,1H3,(H,25,28);4-5,12H,2-3,6-11,17H2,1H3;2-5,8H,1H3;1-3H,(H,9,10)
InChIKeyRYSDGKZEHPBLLU-UHFFFAOYSA-N
MW1460.58 g/mol
LogP12.71
Rot. Bonds25

About 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol

2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol (PubChem CID 160766165) has the molecular formula C77H95Cl2F3N12O9 and a molecular weight of 1460.58 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol.

Molecular Properties

Compound Name2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol
PubChem CID160766165
Molecular FormulaC77H95Cl2F3N12O9
Molecular Weight1460.58 g/mol
Exact Mass1458.67
IUPAC Name2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol
SMILESCCOc1cc(F)ccc1N1CCN(CCCN)CC1.CCOc1cc(F)ccc1N1CCN(CCCNC(=O)c2cccnc2Cl)CC1.CCOc1cc(F)ccc1N1CCN(CCCNC(=O)c2cccnc2Oc2ccc(C)cc2)CC1.Cc1ccc(O)cc1.O=C(O)c1cccnc1Cl
InChIInChI=1S/C28H33FN4O3.C21H26ClFN4O2.C15H24FN3O.C7H8O.C6H4ClNO2/c1-3-35-26-20-22(29)9-12-25(26)33-18-16-32(17-19-33)15-5-14-30-27(34)24-6-4-13-31-28(24)36-23-10-7-21(2)8-11-23;1-2-29-19-15-16(23)6-7-18(19)27-13-11-26(12-14-27)10-4-9-25-21(28)17-5-3-8-24-20(17)22;1-2-20-15-12-13(16)4-5-14(15)19-10-8-18(9-11-19)7-3-6-17;1-6-2-4-7(8)5-3-6;7-5-4(6(9)10)2-1-3-8-5/h4,6-13,20H,3,5,14-19H2,1-2H3,(H,30,34);3,5-8,15H,2,4,9-14H2,1H3,(H,25,28);4-5,12H,2-3,6-11,17H2,1H3;2-5,8H,1H3;1-3H,(H,9,10)
InChIKeyRYSDGKZEHPBLLU-UHFFFAOYSA-N
XLogP12.71
TPSA236.78 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001460.58
LogP ≤ 512.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol with MolForge

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Related Compounds

2-ethoxy-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzamide
CID 42224182
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboxamide
CID 127042300
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-methoxyphenoxy)pyridine-3-carboxamide
CID 44586183
N-[(2R)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide
CID 101064384
2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 39541853
2-chloro-N-(3-piperidin-1-ylpropyl)pyridine-3-carboxamide
CID 60668245
2-ethoxy-N-[3-[4-[3-[(2-ethoxybenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 2932757
2-(3-chloro-4-methylphenoxy)-N-(2,4-difluorophenyl)pyridine-3-carboxamide
CID 134116749
5-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methoxybenzamide
CID 42224226
N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 23447869
3,4-diethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]benzamide
CID 42224898
N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 23447889

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol?
The IUPAC name of 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol (CID 160766165) is 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol.
What is the SMILES notation for 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol?
The canonical SMILES for 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol is CCOc1cc(F)ccc1N1CCN(CCCN)CC1.CCOc1cc(F)ccc1N1CCN(CCCNC(=O)c2cccnc2Cl)CC1.CCOc1cc(F)ccc1N1CCN(CCCNC(=O)c2cccnc2Oc2ccc(C)cc2)CC1.Cc1ccc(O)cc1.O=C(O)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol?
The InChIKey is RYSDGKZEHPBLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3.C21H26ClFN4O2.C15H24FN3O.C7H8O.C6H4ClNO2/c1-3-35-26-20-22(29)9-12-25(26)33-18-16-32(17-19-33)15-5-14-30-27(34)24-6-4-13-31-28(24)36-23-10-7-21(2)8-11-23;1-2-29-19-15-16(23)6-7-18(19)27-13-11-26(12-14-27)10-4-9-25-21(28)17-5-3-8-24-20(17)22;1-2-20-15-12-13(16)4-5-14(15)19-10-8-18(9-11-19)7-3-6-17;1-6-2-4-7(8)5-3-6;7-5-4(6(9)10)2-1-3-8-5/h4,6-13,20H,3,5,14-19H2,1-2H3,(H,30,34);3,5-8,15H,2,4,9-14H2,1H3,(H,25,28);4-5,12H,2-3,6-11,17H2,1H3;2-5,8H,1H3;1-3H,(H,9,10).
What are the key properties of 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol?
2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol has a molecular weight of 1460.58 g/mol, XLogP of 12.71, 25 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol is sourced from PubChem (CID 160766165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).