2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide

C21H26ClFN4O2 — CID 20646992

IUPAC2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCCOc1cc(F)ccc1N1CCN(CCCNC(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C21H26ClFN4O2/c1-2-29-19-15-16(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/h3,5-8,15H,2,4,9-14H2,1H3,(H,25,28)
InChIKeyMLGGGVHWWTZNQL-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.21
Rot. Bonds8

About 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide

2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 20646992) has the molecular formula C21H26ClFN4O2 and a molecular weight of 420.92 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
PubChem CID20646992
Molecular FormulaC21H26ClFN4O2
Molecular Weight420.92 g/mol
Exact Mass420.17
IUPAC Name2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCCOc1cc(F)ccc1N1CCN(CCCNC(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C21H26ClFN4O2/c1-2-29-19-15-16(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/h3,5-8,15H,2,4,9-14H2,1H3,(H,25,28)
InChIKeyMLGGGVHWWTZNQL-UHFFFAOYSA-N
XLogP3.21
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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?
The IUPAC name of 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (CID 20646992) is 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is CCOc1cc(F)ccc1N1CCN(CCCNC(=O)c2cccnc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The InChIKey is MLGGGVHWWTZNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O2/c1-2-29-19-15-16(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/h3,5-8,15H,2,4,9-14H2,1H3,(H,25,28).
What are the key properties of 2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 20646992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).